methyl 2-[18-[3-[4-[[(5S)-6-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]amino]-4-oxobutanoyl]oxy-1-methoxy-2-methyl-1-oxohex-4-en-2-yl]-2,16-dioxo-3,13,17,27-tetraoxa-29,30-diazatricyclo[24.2.1.112,15]triaconta-1(28),6,8,10,12(30),14,20,22,24,26(29)-decaen-4-yl]-3-hydroxy-2-methylhex-4-enoate

C103H132N20O27 — CID 91177841

About methyl 2-[18-[3-[4-[[(5S)-6-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]amino]-4-oxobutanoyl]oxy-1-methoxy-2-methyl-1-oxohex-4-en-2-yl]-2,16-dioxo-3,13,17,27-tetraoxa-29,30-diazatricyclo[24.2.1.112,15]triaconta-1(28),6,8,10,12(30),14,20,22,24,26(29)-decaen-4-yl]-3-hydroxy-2-methylhex-4-enoate

methyl 2-[18-[3-[4-[[(5S)-6-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]amino]-4-oxobutanoyl]oxy-1-methoxy-2-methyl-1-oxohex-4-en-2-yl]-2,16-dioxo-3,13,17,27-tetraoxa-29,30-diazatricyclo[24.2.1.112,15]triaconta-1(28),6,8,10,12(30),14,20,22,24,26(29)-decaen-4-yl]-3-hydroxy-2-methylhex-4-enoate (PubChem CID 91177841) has the molecular formula C103H132N20O27 and a molecular weight of 2082.30 g/mol. Its IUPAC name is methyl 2-[18-[3-[4-[[(5S)-6-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]amino]-4-oxobutanoyl]oxy-1-methoxy-2-methyl-1-oxohex-4-en-2-yl]-2,16-dioxo-3,13,17,27-tetraoxa-29,30-diazatricyclo[24.2.1.112,15]triaconta-1(28),6,8,10,12(30),14,20,22,24,26(29)-decaen-4-yl]-3-hydroxy-2-methylhex-4-enoate.

Molecular Properties

• Compound Name: methyl 2-[18-[3-[4-[[(5S)-6-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]amino]-4-oxobutanoyl]oxy-1-methoxy-2-methyl-1-oxohex-4-en-2-yl]-2,16-dioxo-3,13,17,27-tetraoxa-29,30-diazatricyclo[24.2.1.112,15]triaconta-1(28),6,8,10,12(30),14,20,22,24,26(29)-decaen-4-yl]-3-hydroxy-2-methylhex-4-enoate
• PubChem CID: 91177841
• Molecular Formula: C103H132N20O27
• Molecular Weight: 2082.30 g/mol
• Exact Mass: 2080.96
• IUPAC Name: methyl 2-[18-[3-[4-[[(5S)-6-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]amino]-4-oxobutanoyl]oxy-1-methoxy-2-methyl-1-oxohex-4-en-2-yl]-2,16-dioxo-3,13,17,27-tetraoxa-29,30-diazatricyclo[24.2.1.112,15]triaconta-1(28),6,8,10,12(30),14,20,22,24,26(29)-decaen-4-yl]-3-hydroxy-2-methylhex-4-enoate
• SMILES: [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(=O)CCC(=O)OC(C=CC)C(C)(C(=O)OC)C1CC=CC=CC=Cc2nc(co2)C(=O)OC(C(C)(C(=O)OC)C(O)C=CC)CC=CC=CC=Cc2nc(co2)C(=O)O1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O
• InChI: InChI=1S/C103H132N20O27/c1-9-27-78(126)102(5,99(142)144-7)80-34-17-13-11-15-19-37-86-115-76(58-147-86)98(141)150-81(35-18-14-12-16-20-36-85-114-75(57-146-85)97(140)149-80)103(6,100(143)145-8)79(28-10-2)148-87(130)45-44-83(128)108-46-24-23-31-67(88(131)118-70(49-60(3)4)90(133)117-69(32-25-47-109-101(105)106)96(139)123-48-26-33-77(123)95(138)111-55-82(104)127)116-91(134)71(50-61-38-40-64(125)41-39-61)119-94(137)74(56-124)122-92(135)72(51-62-53-110-66-30-22-21-29-65(62)66)120-93(136)73(52-63-54-107-59-112-63)121-89(132)68-42-43-84(129)113-68/h9-22,27-30,36-41,53-54,57-60,67-74,77-81,110,124-126H,23-26,31-35,42-52,55-56H2,1-8H3,(H2,104,127)(H,107,112)(H,108,128)(H,111,138)(H,113,129)(H,116,134)(H,117,133)(H,118,131)(H,119,137)(H,120,136)(H,121,132)(H,122,135)(H4,105,106,109)/t67-,68-,69-,70-,71-,72-,73-,74-,77-,78?,79?,80?,81?,102?,103?/m0/s1
• InChIKey: GPPFBKHKNNJXRT-SZSAMOJKSA-N
• XLogP: 2.51
• TPSA: 705.02 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 31
• Rotatable Bonds: 48
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2082.30
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[18-[3-[4-[[(5S)-6-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]amino]-4-oxobutanoyl]oxy-1-methoxy-2-methyl-1-oxohex-4-en-2-yl]-2,16-dioxo-3,13,17,27-tetraoxa-29,30-diazatricyclo[24.2.1.112,15]triaconta-1(28),6,8,10,12(30),14,20,22,24,26(29)-decaen-4-yl]-3-hydroxy-2-methylhex-4-enoate?

The IUPAC name of methyl 2-[18-[3-[4-[[(5S)-6-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]amino]-4-oxobutanoyl]oxy-1-methoxy-2-methyl-1-oxohex-4-en-2-yl]-2,16-dioxo-3,13,17,27-tetraoxa-29,30-diazatricyclo[24.2.1.112,15]triaconta-1(28),6,8,10,12(30),14,20,22,24,26(29)-decaen-4-yl]-3-hydroxy-2-methylhex-4-enoate (CID 91177841) is methyl 2-[18-[3-[4-[[(5S)-6-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]amino]-4-oxobutanoyl]oxy-1-methoxy-2-methyl-1-oxohex-4-en-2-yl]-2,16-dioxo-3,13,17,27-tetraoxa-29,30-diazatricyclo[24.2.1.112,15]triaconta-1(28),6,8,10,12(30),14,20,22,24,26(29)-decaen-4-yl]-3-hydroxy-2-methylhex-4-enoate.

What is the SMILES notation for methyl 2-[18-[3-[4-[[(5S)-6-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]amino]-4-oxobutanoyl]oxy-1-methoxy-2-methyl-1-oxohex-4-en-2-yl]-2,16-dioxo-3,13,17,27-tetraoxa-29,30-diazatricyclo[24.2.1.112,15]triaconta-1(28),6,8,10,12(30),14,20,22,24,26(29)-decaen-4-yl]-3-hydroxy-2-methylhex-4-enoate?

The canonical SMILES for methyl 2-[18-[3-[4-[[(5S)-6-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]amino]-4-oxobutanoyl]oxy-1-methoxy-2-methyl-1-oxohex-4-en-2-yl]-2,16-dioxo-3,13,17,27-tetraoxa-29,30-diazatricyclo[24.2.1.112,15]triaconta-1(28),6,8,10,12(30),14,20,22,24,26(29)-decaen-4-yl]-3-hydroxy-2-methylhex-4-enoate is [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(=O)CCC(=O)OC(C=CC)C(C)(C(=O)OC)C1CC=CC=CC=Cc2nc(co2)C(=O)OC(C(C)(C(=O)OC)C(O)C=CC)CC=CC=CC=Cc2nc(co2)C(=O)O1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O.

What is the InChIKey of methyl 2-[18-[3-[4-[[(5S)-6-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]amino]-4-oxobutanoyl]oxy-1-methoxy-2-methyl-1-oxohex-4-en-2-yl]-2,16-dioxo-3,13,17,27-tetraoxa-29,30-diazatricyclo[24.2.1.112,15]triaconta-1(28),6,8,10,12(30),14,20,22,24,26(29)-decaen-4-yl]-3-hydroxy-2-methylhex-4-enoate?

The InChIKey is GPPFBKHKNNJXRT-SZSAMOJKSA-N. The full InChI is InChI=1S/C103H132N20O27/c1-9-27-78(126)102(5,99(142)144-7)80-34-17-13-11-15-19-37-86-115-76(58-147-86)98(141)150-81(35-18-14-12-16-20-36-85-114-75(57-146-85)97(140)149-80)103(6,100(143)145-8)79(28-10-2)148-87(130)45-44-83(128)108-46-24-23-31-67(88(131)118-70(49-60(3)4)90(133)117-69(32-25-47-109-101(105)106)96(139)123-48-26-33-77(123)95(138)111-55-82(104)127)116-91(134)71(50-61-38-40-64(125)41-39-61)119-94(137)74(56-124)122-92(135)72(51-62-53-110-66-30-22-21-29-65(62)66)120-93(136)73(52-63-54-107-59-112-63)121-89(132)68-42-43-84(129)113-68/h9-22,27-30,36-41,53-54,57-60,67-74,77-81,110,124-126H,23-26,31-35,42-52,55-56H2,1-8H3,(H2,104,127)(H,107,112)(H,108,128)(H,111,138)(H,113,129)(H,116,134)(H,117,133)(H,118,131)(H,119,137)(H,120,136)(H,121,132)(H,122,135)(H4,105,106,109)/t67-,68-,69-,70-,71-,72-,73-,74-,77-,78?,79?,80?,81?,102?,103?/m0/s1.

What are the key properties of methyl 2-[18-[3-[4-[[(5S)-6-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]amino]-4-oxobutanoyl]oxy-1-methoxy-2-methyl-1-oxohex-4-en-2-yl]-2,16-dioxo-3,13,17,27-tetraoxa-29,30-diazatricyclo[24.2.1.112,15]triaconta-1(28),6,8,10,12(30),14,20,22,24,26(29)-decaen-4-yl]-3-hydroxy-2-methylhex-4-enoate?

methyl 2-[18-[3-[4-[[(5S)-6-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]amino]-4-oxobutanoyl]oxy-1-methoxy-2-methyl-1-oxohex-4-en-2-yl]-2,16-dioxo-3,13,17,27-tetraoxa-29,30-diazatricyclo[24.2.1.112,15]triaconta-1(28),6,8,10,12(30),14,20,22,24,26(29)-decaen-4-yl]-3-hydroxy-2-methylhex-4-enoate has a molecular weight of 2082.30 g/mol, XLogP of 2.51, 48 rotatable bonds, 19 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[18-[3-[4-[[(5S)-6-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]amino]-4-oxobutanoyl]oxy-1-methoxy-2-methyl-1-oxohex-4-en-2-yl]-2,16-dioxo-3,13,17,27-tetraoxa-29,30-diazatricyclo[24.2.1.112,15]triaconta-1(28),6,8,10,12(30),14,20,22,24,26(29)-decaen-4-yl]-3-hydroxy-2-methylhex-4-enoate is sourced from PubChem (CID 91177841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).