[(19S)-19-[2-[[(2S)-2-[[2-[2-[[5-[[8-amino-5-[[1-[2-[[2-[[2-[[5-[[5-amino-6-(4-hydroxyphenyl)-2-(1H-imidazol-5-ylmethyl)-4-oxohexanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-amino-2-oxoethyl)-4,8-dioxooctanoyl]amino]-2-butan-2-yl-6-methyl-4-oxoheptanoyl]amino]ethoxy]acetyl]amino]-6-[[2-(2-ethoxyethoxy)acetyl]amino]hexanoyl]amino]acetyl]oxy-10,19-diethyl-14,18-dioxo-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] 4-piperidin-1-ylpiperidine-1-carboxylate

C130H169N21O31 — CID 157205146

About [(19S)-19-[2-[[(2S)-2-[[2-[2-[[5-[[8-amino-5-[[1-[2-[[2-[[2-[[5-[[5-amino-6-(4-hydroxyphenyl)-2-(1H-imidazol-5-ylmethyl)-4-oxohexanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-amino-2-oxoethyl)-4,8-dioxooctanoyl]amino]-2-butan-2-yl-6-methyl-4-oxoheptanoyl]amino]ethoxy]acetyl]amino]-6-[[2-(2-ethoxyethoxy)acetyl]amino]hexanoyl]amino]acetyl]oxy-10,19-diethyl-14,18-dioxo-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] 4-piperidin-1-ylpiperidine-1-carboxylate

[(19S)-19-[2-[[(2S)-2-[[2-[2-[[5-[[8-amino-5-[[1-[2-[[2-[[2-[[5-[[5-amino-6-(4-hydroxyphenyl)-2-(1H-imidazol-5-ylmethyl)-4-oxohexanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-amino-2-oxoethyl)-4,8-dioxooctanoyl]amino]-2-butan-2-yl-6-methyl-4-oxoheptanoyl]amino]ethoxy]acetyl]amino]-6-[[2-(2-ethoxyethoxy)acetyl]amino]hexanoyl]amino]acetyl]oxy-10,19-diethyl-14,18-dioxo-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] 4-piperidin-1-ylpiperidine-1-carboxylate (PubChem CID 157205146) has the molecular formula C130H169N21O31 and a molecular weight of 2521.90 g/mol. Its IUPAC name is [(19S)-19-[2-[[(2S)-2-[[2-[2-[[5-[[8-amino-5-[[1-[2-[[2-[[2-[[5-[[5-amino-6-(4-hydroxyphenyl)-2-(1H-imidazol-5-ylmethyl)-4-oxohexanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-amino-2-oxoethyl)-4,8-dioxooctanoyl]amino]-2-butan-2-yl-6-methyl-4-oxoheptanoyl]amino]ethoxy]acetyl]amino]-6-[[2-(2-ethoxyethoxy)acetyl]amino]hexanoyl]amino]acetyl]oxy-10,19-diethyl-14,18-dioxo-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] 4-piperidin-1-ylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(19S)-19-[2-[[(2S)-2-[[2-[2-[[5-[[8-amino-5-[[1-[2-[[2-[[2-[[5-[[5-amino-6-(4-hydroxyphenyl)-2-(1H-imidazol-5-ylmethyl)-4-oxohexanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-amino-2-oxoethyl)-4,8-dioxooctanoyl]amino]-2-butan-2-yl-6-methyl-4-oxoheptanoyl]amino]ethoxy]acetyl]amino]-6-[[2-(2-ethoxyethoxy)acetyl]amino]hexanoyl]amino]acetyl]oxy-10,19-diethyl-14,18-dioxo-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] 4-piperidin-1-ylpiperidine-1-carboxylate
• PubChem CID: 157205146
• Molecular Formula: C130H169N21O31
• Molecular Weight: 2521.90 g/mol
• Exact Mass: 2520.23
• IUPAC Name: [(19S)-19-[2-[[(2S)-2-[[2-[2-[[5-[[8-amino-5-[[1-[2-[[2-[[2-[[5-[[5-amino-6-(4-hydroxyphenyl)-2-(1H-imidazol-5-ylmethyl)-4-oxohexanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-amino-2-oxoethyl)-4,8-dioxooctanoyl]amino]-2-butan-2-yl-6-methyl-4-oxoheptanoyl]amino]ethoxy]acetyl]amino]-6-[[2-(2-ethoxyethoxy)acetyl]amino]hexanoyl]amino]acetyl]oxy-10,19-diethyl-14,18-dioxo-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] 4-piperidin-1-ylpiperidine-1-carboxylate
• SMILES: CCOCCOCC(=O)NCCCC[C@H](NC(=O)COCCNC(=O)C(CC(=O)C(NC(=O)C(CC(N)=O)CC(=O)C(CCC(N)=O)NC(=O)C1CCCN1C(=O)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)CNC(=O)C(CC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(=O)C(N)Cc1ccc(O)cc1)Cc1cnc[nH]1)Cc1ccc(O)cc1)C(C)O)C(C)C)C(C)CC)C(=O)NCC(=O)O[C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(OC(=O)N3CCC(N4CCCCC4)CC3)cc1c2CC
• InChI: InChI=1S/C130H169N21O31/c1-9-75(7)92(122(169)136-44-50-178-72-114(164)141-101(23-16-17-43-135-113(163)71-179-52-51-177-12-4)123(170)139-68-115(165)182-130(11-3)96-64-105-118-94(69-151(105)126(173)95(96)70-180-128(130)175)90(10-2)93-62-89(37-38-99(93)143-118)181-129(176)149-48-41-85(42-49-149)148-45-18-13-19-46-148)63-109(159)116(74(5)6)146-121(168)82(61-111(133)161)60-107(157)100(39-40-110(132)160)144-125(172)104-24-20-47-150(104)127(174)117(76(8)152)147-124(171)103(55-79-29-35-88(155)36-30-79)142-112(162)67-138-119(166)80(53-77-25-31-86(153)32-26-77)59-108(158)102(57-83-65-137-98-22-15-14-21-91(83)98)145-120(167)81(56-84-66-134-73-140-84)58-106(156)97(131)54-78-27-33-87(154)34-28-78/h14-15,21-22,25-38,62,64-66,73-76,80-82,85,92,97,100-104,116-117,137,152-155H,9-13,16-20,23-24,39-61,63,67-72,131H2,1-8H3,(H2,132,160)(H2,133,161)(H,134,140)(H,135,163)(H,136,169)(H,138,166)(H,139,170)(H,141,164)(H,142,162)(H,144,172)(H,145,167)(H,146,168)(H,147,171)/t75?,76?,80?,81?,82?,92?,97?,100?,101-,102?,103?,104?,116?,117?,130-/m0/s1
• InChIKey: ARGNLYKJMDRODN-GRBVDMMISA-N
• XLogP: 4.63
• TPSA: 765.14 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 36
• Rotatable Bonds: 70
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2521.90
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(19S)-19-[2-[[(2S)-2-[[2-[2-[[5-[[8-amino-5-[[1-[2-[[2-[[2-[[5-[[5-amino-6-(4-hydroxyphenyl)-2-(1H-imidazol-5-ylmethyl)-4-oxohexanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-amino-2-oxoethyl)-4,8-dioxooctanoyl]amino]-2-butan-2-yl-6-methyl-4-oxoheptanoyl]amino]ethoxy]acetyl]amino]-6-[[2-(2-ethoxyethoxy)acetyl]amino]hexanoyl]amino]acetyl]oxy-10,19-diethyl-14,18-dioxo-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] 4-piperidin-1-ylpiperidine-1-carboxylate?

The IUPAC name of [(19S)-19-[2-[[(2S)-2-[[2-[2-[[5-[[8-amino-5-[[1-[2-[[2-[[2-[[5-[[5-amino-6-(4-hydroxyphenyl)-2-(1H-imidazol-5-ylmethyl)-4-oxohexanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-amino-2-oxoethyl)-4,8-dioxooctanoyl]amino]-2-butan-2-yl-6-methyl-4-oxoheptanoyl]amino]ethoxy]acetyl]amino]-6-[[2-(2-ethoxyethoxy)acetyl]amino]hexanoyl]amino]acetyl]oxy-10,19-diethyl-14,18-dioxo-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] 4-piperidin-1-ylpiperidine-1-carboxylate (CID 157205146) is [(19S)-19-[2-[[(2S)-2-[[2-[2-[[5-[[8-amino-5-[[1-[2-[[2-[[2-[[5-[[5-amino-6-(4-hydroxyphenyl)-2-(1H-imidazol-5-ylmethyl)-4-oxohexanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-amino-2-oxoethyl)-4,8-dioxooctanoyl]amino]-2-butan-2-yl-6-methyl-4-oxoheptanoyl]amino]ethoxy]acetyl]amino]-6-[[2-(2-ethoxyethoxy)acetyl]amino]hexanoyl]amino]acetyl]oxy-10,19-diethyl-14,18-dioxo-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] 4-piperidin-1-ylpiperidine-1-carboxylate.

What is the SMILES notation for [(19S)-19-[2-[[(2S)-2-[[2-[2-[[5-[[8-amino-5-[[1-[2-[[2-[[2-[[5-[[5-amino-6-(4-hydroxyphenyl)-2-(1H-imidazol-5-ylmethyl)-4-oxohexanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-amino-2-oxoethyl)-4,8-dioxooctanoyl]amino]-2-butan-2-yl-6-methyl-4-oxoheptanoyl]amino]ethoxy]acetyl]amino]-6-[[2-(2-ethoxyethoxy)acetyl]amino]hexanoyl]amino]acetyl]oxy-10,19-diethyl-14,18-dioxo-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] 4-piperidin-1-ylpiperidine-1-carboxylate?

The canonical SMILES for [(19S)-19-[2-[[(2S)-2-[[2-[2-[[5-[[8-amino-5-[[1-[2-[[2-[[2-[[5-[[5-amino-6-(4-hydroxyphenyl)-2-(1H-imidazol-5-ylmethyl)-4-oxohexanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-amino-2-oxoethyl)-4,8-dioxooctanoyl]amino]-2-butan-2-yl-6-methyl-4-oxoheptanoyl]amino]ethoxy]acetyl]amino]-6-[[2-(2-ethoxyethoxy)acetyl]amino]hexanoyl]amino]acetyl]oxy-10,19-diethyl-14,18-dioxo-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] 4-piperidin-1-ylpiperidine-1-carboxylate is CCOCCOCC(=O)NCCCC[C@H](NC(=O)COCCNC(=O)C(CC(=O)C(NC(=O)C(CC(N)=O)CC(=O)C(CCC(N)=O)NC(=O)C1CCCN1C(=O)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)CNC(=O)C(CC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(=O)C(N)Cc1ccc(O)cc1)Cc1cnc[nH]1)Cc1ccc(O)cc1)C(C)O)C(C)C)C(C)CC)C(=O)NCC(=O)O[C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(OC(=O)N3CCC(N4CCCCC4)CC3)cc1c2CC.

What is the InChIKey of [(19S)-19-[2-[[(2S)-2-[[2-[2-[[5-[[8-amino-5-[[1-[2-[[2-[[2-[[5-[[5-amino-6-(4-hydroxyphenyl)-2-(1H-imidazol-5-ylmethyl)-4-oxohexanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-amino-2-oxoethyl)-4,8-dioxooctanoyl]amino]-2-butan-2-yl-6-methyl-4-oxoheptanoyl]amino]ethoxy]acetyl]amino]-6-[[2-(2-ethoxyethoxy)acetyl]amino]hexanoyl]amino]acetyl]oxy-10,19-diethyl-14,18-dioxo-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] 4-piperidin-1-ylpiperidine-1-carboxylate?

The InChIKey is ARGNLYKJMDRODN-GRBVDMMISA-N. The full InChI is InChI=1S/C130H169N21O31/c1-9-75(7)92(122(169)136-44-50-178-72-114(164)141-101(23-16-17-43-135-113(163)71-179-52-51-177-12-4)123(170)139-68-115(165)182-130(11-3)96-64-105-118-94(69-151(105)126(173)95(96)70-180-128(130)175)90(10-2)93-62-89(37-38-99(93)143-118)181-129(176)149-48-41-85(42-49-149)148-45-18-13-19-46-148)63-109(159)116(74(5)6)146-121(168)82(61-111(133)161)60-107(157)100(39-40-110(132)160)144-125(172)104-24-20-47-150(104)127(174)117(76(8)152)147-124(171)103(55-79-29-35-88(155)36-30-79)142-112(162)67-138-119(166)80(53-77-25-31-86(153)32-26-77)59-108(158)102(57-83-65-137-98-22-15-14-21-91(83)98)145-120(167)81(56-84-66-134-73-140-84)58-106(156)97(131)54-78-27-33-87(154)34-28-78/h14-15,21-22,25-38,62,64-66,73-76,80-82,85,92,97,100-104,116-117,137,152-155H,9-13,16-20,23-24,39-61,63,67-72,131H2,1-8H3,(H2,132,160)(H2,133,161)(H,134,140)(H,135,163)(H,136,169)(H,138,166)(H,139,170)(H,141,164)(H,142,162)(H,144,172)(H,145,167)(H,146,168)(H,147,171)/t75?,76?,80?,81?,82?,92?,97?,100?,101-,102?,103?,104?,116?,117?,130-/m0/s1.

What are the key properties of [(19S)-19-[2-[[(2S)-2-[[2-[2-[[5-[[8-amino-5-[[1-[2-[[2-[[2-[[5-[[5-amino-6-(4-hydroxyphenyl)-2-(1H-imidazol-5-ylmethyl)-4-oxohexanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-amino-2-oxoethyl)-4,8-dioxooctanoyl]amino]-2-butan-2-yl-6-methyl-4-oxoheptanoyl]amino]ethoxy]acetyl]amino]-6-[[2-(2-ethoxyethoxy)acetyl]amino]hexanoyl]amino]acetyl]oxy-10,19-diethyl-14,18-dioxo-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] 4-piperidin-1-ylpiperidine-1-carboxylate?

[(19S)-19-[2-[[(2S)-2-[[2-[2-[[5-[[8-amino-5-[[1-[2-[[2-[[2-[[5-[[5-amino-6-(4-hydroxyphenyl)-2-(1H-imidazol-5-ylmethyl)-4-oxohexanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-amino-2-oxoethyl)-4,8-dioxooctanoyl]amino]-2-butan-2-yl-6-methyl-4-oxoheptanoyl]amino]ethoxy]acetyl]amino]-6-[[2-(2-ethoxyethoxy)acetyl]amino]hexanoyl]amino]acetyl]oxy-10,19-diethyl-14,18-dioxo-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] 4-piperidin-1-ylpiperidine-1-carboxylate has a molecular weight of 2521.90 g/mol, XLogP of 4.63, 70 rotatable bonds, 19 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for [(19S)-19-[2-[[(2S)-2-[[2-[2-[[5-[[8-amino-5-[[1-[2-[[2-[[2-[[5-[[5-amino-6-(4-hydroxyphenyl)-2-(1H-imidazol-5-ylmethyl)-4-oxohexanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-amino-2-oxoethyl)-4,8-dioxooctanoyl]amino]-2-butan-2-yl-6-methyl-4-oxoheptanoyl]amino]ethoxy]acetyl]amino]-6-[[2-(2-ethoxyethoxy)acetyl]amino]hexanoyl]amino]acetyl]oxy-10,19-diethyl-14,18-dioxo-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] 4-piperidin-1-ylpiperidine-1-carboxylate is sourced from PubChem (CID 157205146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).