23-amino-N-[1-[[1-[[1-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-14-[4-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]butyl]-11,17-bis(3-carbamimidamidopropyl)-2-(1H-indol-3-ylmethyl)-4,7,10,13,16,19,22-heptaoxotricosanamide

C107H121N19O14 — CID 153093061

About 23-amino-N-[1-[[1-[[1-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-14-[4-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]butyl]-11,17-bis(3-carbamimidamidopropyl)-2-(1H-indol-3-ylmethyl)-4,7,10,13,16,19,22-heptaoxotricosanamide

23-amino-N-[1-[[1-[[1-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-14-[4-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]butyl]-11,17-bis(3-carbamimidamidopropyl)-2-(1H-indol-3-ylmethyl)-4,7,10,13,16,19,22-heptaoxotricosanamide (PubChem CID 153093061) has the molecular formula C107H121N19O14 and a molecular weight of 1897.26 g/mol. Its IUPAC name is 23-amino-N-[1-[[1-[[1-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-14-[4-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]butyl]-11,17-bis(3-carbamimidamidopropyl)-2-(1H-indol-3-ylmethyl)-4,7,10,13,16,19,22-heptaoxotricosanamide.

Molecular Properties

• Compound Name: 23-amino-N-[1-[[1-[[1-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-14-[4-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]butyl]-11,17-bis(3-carbamimidamidopropyl)-2-(1H-indol-3-ylmethyl)-4,7,10,13,16,19,22-heptaoxotricosanamide
• PubChem CID: 153093061
• Molecular Formula: C107H121N19O14
• Molecular Weight: 1897.26 g/mol
• Exact Mass: 1895.93
• IUPAC Name: 23-amino-N-[1-[[1-[[1-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-14-[4-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]butyl]-11,17-bis(3-carbamimidamidopropyl)-2-(1H-indol-3-ylmethyl)-4,7,10,13,16,19,22-heptaoxotricosanamide
• SMILES: [H]/N=C(\N)NCCCC(CC(=O)CCC(=O)CN)C(=O)CC(CCCCNC(=O)CCC(=O)N1Cc2ccccc2C#Cc2ccccc21)C(=O)CC(CCCN/C(N)=N/[H])C(=O)CCC(=O)CCC(=O)CC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O
• InChI: InChI=1S/C107H121N19O14/c108-58-80(130)41-40-78(128)50-67(23-17-47-115-106(110)111)97(132)57-69(21-15-16-46-114-99(134)44-45-100(135)126-64-70-22-2-1-19-65(70)36-37-66-20-3-14-35-95(66)126)98(133)56-68(24-18-48-116-107(112)113)96(131)43-42-77(127)38-39-79(129)51-71(49-72-59-117-86-30-9-4-25-81(72)86)102(137)123-92(53-74-61-119-88-32-11-6-27-83(74)88)104(139)125-94(55-76-63-121-90-34-13-8-29-85(76)90)105(140)124-93(54-75-62-120-89-33-12-7-28-84(75)89)103(138)122-91(101(109)136)52-73-60-118-87-31-10-5-26-82(73)87/h1-14,19-20,22,25-35,59-63,67-69,71,91-94,117-121H,15-18,21,23-24,38-58,64,108H2,(H2,109,136)(H,114,134)(H,122,138)(H,123,137)(H,124,140)(H,125,139)(H4,110,111,115)(H4,112,113,116)
• InChIKey: VPNZDLQYNBAFCB-UHFFFAOYSA-N
• XLogP: 9.88
• TPSA: 557.16 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 17
• Rotatable Bonds: 56
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1897.26
LogP ≤ 5	9.88
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	17

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': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 23-amino-N-[1-[[1-[[1-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-14-[4-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]butyl]-11,17-bis(3-carbamimidamidopropyl)-2-(1H-indol-3-ylmethyl)-4,7,10,13,16,19,22-heptaoxotricosanamide?

The IUPAC name of 23-amino-N-[1-[[1-[[1-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-14-[4-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]butyl]-11,17-bis(3-carbamimidamidopropyl)-2-(1H-indol-3-ylmethyl)-4,7,10,13,16,19,22-heptaoxotricosanamide (CID 153093061) is 23-amino-N-[1-[[1-[[1-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-14-[4-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]butyl]-11,17-bis(3-carbamimidamidopropyl)-2-(1H-indol-3-ylmethyl)-4,7,10,13,16,19,22-heptaoxotricosanamide.

What is the SMILES notation for 23-amino-N-[1-[[1-[[1-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-14-[4-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]butyl]-11,17-bis(3-carbamimidamidopropyl)-2-(1H-indol-3-ylmethyl)-4,7,10,13,16,19,22-heptaoxotricosanamide?

The canonical SMILES for 23-amino-N-[1-[[1-[[1-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-14-[4-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]butyl]-11,17-bis(3-carbamimidamidopropyl)-2-(1H-indol-3-ylmethyl)-4,7,10,13,16,19,22-heptaoxotricosanamide is [H]/N=C(\N)NCCCC(CC(=O)CCC(=O)CN)C(=O)CC(CCCCNC(=O)CCC(=O)N1Cc2ccccc2C#Cc2ccccc21)C(=O)CC(CCCN/C(N)=N/[H])C(=O)CCC(=O)CCC(=O)CC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O.

What is the InChIKey of 23-amino-N-[1-[[1-[[1-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-14-[4-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]butyl]-11,17-bis(3-carbamimidamidopropyl)-2-(1H-indol-3-ylmethyl)-4,7,10,13,16,19,22-heptaoxotricosanamide?

The InChIKey is VPNZDLQYNBAFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C107H121N19O14/c108-58-80(130)41-40-78(128)50-67(23-17-47-115-106(110)111)97(132)57-69(21-15-16-46-114-99(134)44-45-100(135)126-64-70-22-2-1-19-65(70)36-37-66-20-3-14-35-95(66)126)98(133)56-68(24-18-48-116-107(112)113)96(131)43-42-77(127)38-39-79(129)51-71(49-72-59-117-86-30-9-4-25-81(72)86)102(137)123-92(53-74-61-119-88-32-11-6-27-83(74)88)104(139)125-94(55-76-63-121-90-34-13-8-29-85(76)90)105(140)124-93(54-75-62-120-89-33-12-7-28-84(75)89)103(138)122-91(101(109)136)52-73-60-118-87-31-10-5-26-82(73)87/h1-14,19-20,22,25-35,59-63,67-69,71,91-94,117-121H,15-18,21,23-24,38-58,64,108H2,(H2,109,136)(H,114,134)(H,122,138)(H,123,137)(H,124,140)(H,125,139)(H4,110,111,115)(H4,112,113,116).

What are the key properties of 23-amino-N-[1-[[1-[[1-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-14-[4-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]butyl]-11,17-bis(3-carbamimidamidopropyl)-2-(1H-indol-3-ylmethyl)-4,7,10,13,16,19,22-heptaoxotricosanamide?

23-amino-N-[1-[[1-[[1-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-14-[4-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]butyl]-11,17-bis(3-carbamimidamidopropyl)-2-(1H-indol-3-ylmethyl)-4,7,10,13,16,19,22-heptaoxotricosanamide has a molecular weight of 1897.26 g/mol, XLogP of 9.88, 56 rotatable bonds, 18 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 23-amino-N-[1-[[1-[[1-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-14-[4-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]butyl]-11,17-bis(3-carbamimidamidopropyl)-2-(1H-indol-3-ylmethyl)-4,7,10,13,16,19,22-heptaoxotricosanamide is sourced from PubChem (CID 153093061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).