(2S)-2-acetamido-N-[(2S)-1-[[(3S,6S,9S,15S,18S,27S)-15-benzyl-3-[3-(diaminomethylideneamino)propyl]-6-methyl-2,5,8,14,17,26-hexaoxo-1,4,7,13,16,25-hexazatricyclo[25.3.0.09,13]triacontan-18-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide

C55H80N16O9 — CID 71562437

About (2S)-2-acetamido-N-[(2S)-1-[[(3S,6S,9S,15S,18S,27S)-15-benzyl-3-[3-(diaminomethylideneamino)propyl]-6-methyl-2,5,8,14,17,26-hexaoxo-1,4,7,13,16,25-hexazatricyclo[25.3.0.09,13]triacontan-18-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide

(2S)-2-acetamido-N-[(2S)-1-[[(3S,6S,9S,15S,18S,27S)-15-benzyl-3-[3-(diaminomethylideneamino)propyl]-6-methyl-2,5,8,14,17,26-hexaoxo-1,4,7,13,16,25-hexazatricyclo[25.3.0.09,13]triacontan-18-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide (PubChem CID 71562437) has the molecular formula C55H80N16O9 and a molecular weight of 1109.35 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(2S)-1-[[(3S,6S,9S,15S,18S,27S)-15-benzyl-3-[3-(diaminomethylideneamino)propyl]-6-methyl-2,5,8,14,17,26-hexaoxo-1,4,7,13,16,25-hexazatricyclo[25.3.0.09,13]triacontan-18-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

• Compound Name: (2S)-2-acetamido-N-[(2S)-1-[[(3S,6S,9S,15S,18S,27S)-15-benzyl-3-[3-(diaminomethylideneamino)propyl]-6-methyl-2,5,8,14,17,26-hexaoxo-1,4,7,13,16,25-hexazatricyclo[25.3.0.09,13]triacontan-18-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
• PubChem CID: 71562437
• Molecular Formula: C55H80N16O9
• Molecular Weight: 1109.35 g/mol
• Exact Mass: 1108.63
• IUPAC Name: (2S)-2-acetamido-N-[(2S)-1-[[(3S,6S,9S,15S,18S,27S)-15-benzyl-3-[3-(diaminomethylideneamino)propyl]-6-methyl-2,5,8,14,17,26-hexaoxo-1,4,7,13,16,25-hexazatricyclo[25.3.0.09,13]triacontan-18-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
• SMILES: CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCCCCNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C55H80N16O9/c1-33-46(73)67-41(22-13-27-62-55(58)59)52(79)70-28-14-23-44(70)50(77)60-25-11-4-3-8-20-40(48(75)69-43(30-35-16-6-5-7-17-35)53(80)71-29-15-24-45(71)51(78)64-33)66-49(76)42(31-36-32-63-38-19-10-9-18-37(36)38)68-47(74)39(65-34(2)72)21-12-26-61-54(56)57/h5-7,9-10,16-19,32-33,39-45,63H,3-4,8,11-15,20-31H2,1-2H3,(H,60,77)(H,64,78)(H,65,72)(H,66,76)(H,67,73)(H,68,74)(H,69,75)(H4,56,57,61)(H4,58,59,62)/t33-,39-,40-,41-,42-,43-,44-,45-/m0/s1
• InChIKey: BYWMMCREGHDVJU-MONHXIESSA-N
• XLogP: -0.93
• TPSA: 388.91 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1109.35
LogP ≤ 5	-0.93
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	11

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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[(2S)-1-[[(3S,6S,9S,15S,18S,27S)-15-benzyl-3-[3-(diaminomethylideneamino)propyl]-6-methyl-2,5,8,14,17,26-hexaoxo-1,4,7,13,16,25-hexazatricyclo[25.3.0.09,13]triacontan-18-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide?

The IUPAC name of (2S)-2-acetamido-N-[(2S)-1-[[(3S,6S,9S,15S,18S,27S)-15-benzyl-3-[3-(diaminomethylideneamino)propyl]-6-methyl-2,5,8,14,17,26-hexaoxo-1,4,7,13,16,25-hexazatricyclo[25.3.0.09,13]triacontan-18-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide (CID 71562437) is (2S)-2-acetamido-N-[(2S)-1-[[(3S,6S,9S,15S,18S,27S)-15-benzyl-3-[3-(diaminomethylideneamino)propyl]-6-methyl-2,5,8,14,17,26-hexaoxo-1,4,7,13,16,25-hexazatricyclo[25.3.0.09,13]triacontan-18-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide.

What is the SMILES notation for (2S)-2-acetamido-N-[(2S)-1-[[(3S,6S,9S,15S,18S,27S)-15-benzyl-3-[3-(diaminomethylideneamino)propyl]-6-methyl-2,5,8,14,17,26-hexaoxo-1,4,7,13,16,25-hexazatricyclo[25.3.0.09,13]triacontan-18-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide?

The canonical SMILES for (2S)-2-acetamido-N-[(2S)-1-[[(3S,6S,9S,15S,18S,27S)-15-benzyl-3-[3-(diaminomethylideneamino)propyl]-6-methyl-2,5,8,14,17,26-hexaoxo-1,4,7,13,16,25-hexazatricyclo[25.3.0.09,13]triacontan-18-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide is CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCCCCNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O.

What is the InChIKey of (2S)-2-acetamido-N-[(2S)-1-[[(3S,6S,9S,15S,18S,27S)-15-benzyl-3-[3-(diaminomethylideneamino)propyl]-6-methyl-2,5,8,14,17,26-hexaoxo-1,4,7,13,16,25-hexazatricyclo[25.3.0.09,13]triacontan-18-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide?

The InChIKey is BYWMMCREGHDVJU-MONHXIESSA-N. The full InChI is InChI=1S/C55H80N16O9/c1-33-46(73)67-41(22-13-27-62-55(58)59)52(79)70-28-14-23-44(70)50(77)60-25-11-4-3-8-20-40(48(75)69-43(30-35-16-6-5-7-17-35)53(80)71-29-15-24-45(71)51(78)64-33)66-49(76)42(31-36-32-63-38-19-10-9-18-37(36)38)68-47(74)39(65-34(2)72)21-12-26-61-54(56)57/h5-7,9-10,16-19,32-33,39-45,63H,3-4,8,11-15,20-31H2,1-2H3,(H,60,77)(H,64,78)(H,65,72)(H,66,76)(H,67,73)(H,68,74)(H,69,75)(H4,56,57,61)(H4,58,59,62)/t33-,39-,40-,41-,42-,43-,44-,45-/m0/s1.

What are the key properties of (2S)-2-acetamido-N-[(2S)-1-[[(3S,6S,9S,15S,18S,27S)-15-benzyl-3-[3-(diaminomethylideneamino)propyl]-6-methyl-2,5,8,14,17,26-hexaoxo-1,4,7,13,16,25-hexazatricyclo[25.3.0.09,13]triacontan-18-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide?

(2S)-2-acetamido-N-[(2S)-1-[[(3S,6S,9S,15S,18S,27S)-15-benzyl-3-[3-(diaminomethylideneamino)propyl]-6-methyl-2,5,8,14,17,26-hexaoxo-1,4,7,13,16,25-hexazatricyclo[25.3.0.09,13]triacontan-18-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 1109.35 g/mol, XLogP of -0.93, 17 rotatable bonds, 12 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-acetamido-N-[(2S)-1-[[(3S,6S,9S,15S,18S,27S)-15-benzyl-3-[3-(diaminomethylideneamino)propyl]-6-methyl-2,5,8,14,17,26-hexaoxo-1,4,7,13,16,25-hexazatricyclo[25.3.0.09,13]triacontan-18-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 71562437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).