(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(4S)-4-[4-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-(2-methoxyethoxy)acetyl]amino]hexanoyl]amino]butanoylamino]-5-[[(2S)-1-[[(2S)-1-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-10-propyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]-methylamino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid

C111H165N25O26 — CID 178180261

About (2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(4S)-4-[4-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-(2-methoxyethoxy)acetyl]amino]hexanoyl]amino]butanoylamino]-5-[[(2S)-1-[[(2S)-1-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-10-propyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]-methylamino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(4S)-4-[4-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-(2-methoxyethoxy)acetyl]amino]hexanoyl]amino]butanoylamino]-5-[[(2S)-1-[[(2S)-1-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-10-propyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]-methylamino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid (PubChem CID 178180261) has the molecular formula C111H165N25O26 and a molecular weight of 2265.69 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(4S)-4-[4-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-(2-methoxyethoxy)acetyl]amino]hexanoyl]amino]butanoylamino]-5-[[(2S)-1-[[(2S)-1-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-10-propyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]-methylamino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(4S)-4-[4-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-(2-methoxyethoxy)acetyl]amino]hexanoyl]amino]butanoylamino]-5-[[(2S)-1-[[(2S)-1-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-10-propyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]-methylamino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 178180261
• Molecular Formula: C111H165N25O26
• Molecular Weight: 2265.69 g/mol
• Exact Mass: 2264.24
• IUPAC Name: (2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(4S)-4-[4-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-(2-methoxyethoxy)acetyl]amino]hexanoyl]amino]butanoylamino]-5-[[(2S)-1-[[(2S)-1-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-10-propyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]-methylamino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid
• SMILES: [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CCCN/C(N)=N/[H])N(C)C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)CC[C@H](NC(=O)CCCNC(=O)[C@H](CCCCNC(=O)COCCOC)NC(=O)CCCN1C(=O)C=CC1=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc1ccc2nc3c(c(CCC)c2c1)Cn1c-3cc2c(c1=O)COC(=O)[C@]2(O)CC)C(C)C)C(=O)N1CCC[C@H]1C(=O)NC(Cc1c(C)cc(O)cc1C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C
• InChI: InChI=1S/C111H165N25O26/c1-15-27-68-70-55-66(36-37-74(70)126-92-71(68)58-136-84(92)57-73-72(102(136)152)59-162-107(158)111(73,159)16-2)122-94(144)65(9)121-100(150)91(62(5)6)130-96(146)76(124-85(138)34-23-44-118-95(145)75(28-18-20-43-117-88(141)60-161-51-50-160-14)123-86(139)35-26-49-135-89(142)40-41-90(135)143)38-39-87(140)125-77(29-17-19-42-112)103(153)134-48-25-33-83(134)105(155)132(13)81(31-22-46-120-109(115)116)98(148)127-78(30-21-45-119-108(113)114)104(154)133-47-24-32-82(133)99(149)128-79(56-69-63(7)53-67(137)54-64(69)8)97(147)131-93(110(10,11)12)101(151)129-80(106(156)157)52-61(3)4/h36-37,40-41,53-55,57,61-62,65,75-83,91,93,137,159H,15-35,38-39,42-52,56,58-60,112H2,1-14H3,(H,117,141)(H,118,145)(H,121,150)(H,122,144)(H,123,139)(H,124,138)(H,125,140)(H,127,148)(H,128,149)(H,129,151)(H,130,146)(H,131,147)(H,156,157)(H4,113,114,119)(H4,115,116,120)/t65-,75-,76-,77-,78-,79?,80-,81-,82-,83-,91-,93+,111-/m0/s1
• InChIKey: RWIRTUSRHWWQOV-BNQPMHEASA-N
• XLogP: 0.55
• TPSA: 754.74 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 30
• Rotatable Bonds: 64
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2265.69
LogP ≤ 5	0.55
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(4S)-4-[4-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-(2-methoxyethoxy)acetyl]amino]hexanoyl]amino]butanoylamino]-5-[[(2S)-1-[[(2S)-1-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-10-propyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]-methylamino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(4S)-4-[4-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-(2-methoxyethoxy)acetyl]amino]hexanoyl]amino]butanoylamino]-5-[[(2S)-1-[[(2S)-1-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-10-propyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]-methylamino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid (CID 178180261) is (2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(4S)-4-[4-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-(2-methoxyethoxy)acetyl]amino]hexanoyl]amino]butanoylamino]-5-[[(2S)-1-[[(2S)-1-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-10-propyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]-methylamino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(4S)-4-[4-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-(2-methoxyethoxy)acetyl]amino]hexanoyl]amino]butanoylamino]-5-[[(2S)-1-[[(2S)-1-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-10-propyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]-methylamino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(4S)-4-[4-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-(2-methoxyethoxy)acetyl]amino]hexanoyl]amino]butanoylamino]-5-[[(2S)-1-[[(2S)-1-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-10-propyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]-methylamino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid is [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CCCN/C(N)=N/[H])N(C)C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)CC[C@H](NC(=O)CCCNC(=O)[C@H](CCCCNC(=O)COCCOC)NC(=O)CCCN1C(=O)C=CC1=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc1ccc2nc3c(c(CCC)c2c1)Cn1c-3cc2c(c1=O)COC(=O)[C@]2(O)CC)C(C)C)C(=O)N1CCC[C@H]1C(=O)NC(Cc1c(C)cc(O)cc1C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C.

What is the InChIKey of (2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(4S)-4-[4-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-(2-methoxyethoxy)acetyl]amino]hexanoyl]amino]butanoylamino]-5-[[(2S)-1-[[(2S)-1-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-10-propyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]-methylamino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid?

The InChIKey is RWIRTUSRHWWQOV-BNQPMHEASA-N. The full InChI is InChI=1S/C111H165N25O26/c1-15-27-68-70-55-66(36-37-74(70)126-92-71(68)58-136-84(92)57-73-72(102(136)152)59-162-107(158)111(73,159)16-2)122-94(144)65(9)121-100(150)91(62(5)6)130-96(146)76(124-85(138)34-23-44-118-95(145)75(28-18-20-43-117-88(141)60-161-51-50-160-14)123-86(139)35-26-49-135-89(142)40-41-90(135)143)38-39-87(140)125-77(29-17-19-42-112)103(153)134-48-25-33-83(134)105(155)132(13)81(31-22-46-120-109(115)116)98(148)127-78(30-21-45-119-108(113)114)104(154)133-47-24-32-82(133)99(149)128-79(56-69-63(7)53-67(137)54-64(69)8)97(147)131-93(110(10,11)12)101(151)129-80(106(156)157)52-61(3)4/h36-37,40-41,53-55,57,61-62,65,75-83,91,93,137,159H,15-35,38-39,42-52,56,58-60,112H2,1-14H3,(H,117,141)(H,118,145)(H,121,150)(H,122,144)(H,123,139)(H,124,138)(H,125,140)(H,127,148)(H,128,149)(H,129,151)(H,130,146)(H,131,147)(H,156,157)(H4,113,114,119)(H4,115,116,120)/t65-,75-,76-,77-,78-,79?,80-,81-,82-,83-,91-,93+,111-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(4S)-4-[4-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-(2-methoxyethoxy)acetyl]amino]hexanoyl]amino]butanoylamino]-5-[[(2S)-1-[[(2S)-1-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-10-propyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]-methylamino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid?

(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(4S)-4-[4-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-(2-methoxyethoxy)acetyl]amino]hexanoyl]amino]butanoylamino]-5-[[(2S)-1-[[(2S)-1-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-10-propyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]-methylamino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid has a molecular weight of 2265.69 g/mol, XLogP of 0.55, 64 rotatable bonds, 22 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(4S)-4-[4-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-(2-methoxyethoxy)acetyl]amino]hexanoyl]amino]butanoylamino]-5-[[(2S)-1-[[(2S)-1-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-10-propyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]-methylamino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 178180261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).