(2S)-2-[[(2S)-1-[(1R)-2-[(2S)-2-[12-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]dodecanoylamino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C52H88N16O9 — CID 90663066

About (2S)-2-[[(2S)-1-[(1R)-2-[(2S)-2-[12-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]dodecanoylamino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[[(2S)-1-[(1R)-2-[(2S)-2-[12-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]dodecanoylamino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 90663066) has the molecular formula C52H88N16O9 and a molecular weight of 1081.38 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[(1R)-2-[(2S)-2-[12-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]dodecanoylamino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-1-[(1R)-2-[(2S)-2-[12-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]dodecanoylamino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 90663066
• Molecular Formula: C52H88N16O9
• Molecular Weight: 1081.38 g/mol
• Exact Mass: 1080.69
• IUPAC Name: (2S)-2-[[(2S)-1-[(1R)-2-[(2S)-2-[12-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]dodecanoylamino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: NC(N)=NCCC[C@@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N1CCc2ccccc2[C@@H]1C(=O)N1C2CCCCC2C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C52H88N16O9/c53-36(20-14-27-61-50(54)55)44(71)65-37(21-15-28-62-51(56)57)45(72)60-26-13-7-5-3-1-2-4-6-8-24-42(70)64-39(32-69)47(74)67-30-25-33-17-9-11-19-35(33)43(67)48(75)68-40-23-12-10-18-34(40)31-41(68)46(73)66-38(49(76)77)22-16-29-63-52(58)59/h9,11,17,19,34,36-41,43,69H,1-8,10,12-16,18,20-32,53H2,(H,60,72)(H,64,70)(H,65,71)(H,66,73)(H,76,77)(H4,54,55,61)(H4,56,57,62)(H4,58,59,63)/t34?,36-,37+,38+,39+,40?,41+,43-/m1/s1
• InChIKey: WCYLLYUFSJWVEO-LJWGEHNSSA-N
• XLogP: -0.69
• TPSA: 433.77 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 12
• Rotatable Bonds: 34
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1081.38
LogP ≤ 5	-0.69
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	12

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-[[(2S)-1-[(1R)-2-[(2S)-2-[12-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]dodecanoylamino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-1-[(1R)-2-[(2S)-2-[12-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]dodecanoylamino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 90663066) is (2S)-2-[[(2S)-1-[(1R)-2-[(2S)-2-[12-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]dodecanoylamino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-1-[(1R)-2-[(2S)-2-[12-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]dodecanoylamino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-1-[(1R)-2-[(2S)-2-[12-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]dodecanoylamino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid is NC(N)=NCCC[C@@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N1CCc2ccccc2[C@@H]1C(=O)N1C2CCCCC2C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-1-[(1R)-2-[(2S)-2-[12-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]dodecanoylamino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is WCYLLYUFSJWVEO-LJWGEHNSSA-N. The full InChI is InChI=1S/C52H88N16O9/c53-36(20-14-27-61-50(54)55)44(71)65-37(21-15-28-62-51(56)57)45(72)60-26-13-7-5-3-1-2-4-6-8-24-42(70)64-39(32-69)47(74)67-30-25-33-17-9-11-19-35(33)43(67)48(75)68-40-23-12-10-18-34(40)31-41(68)46(73)66-38(49(76)77)22-16-29-63-52(58)59/h9,11,17,19,34,36-41,43,69H,1-8,10,12-16,18,20-32,53H2,(H,60,72)(H,64,70)(H,65,71)(H,66,73)(H,76,77)(H4,54,55,61)(H4,56,57,62)(H4,58,59,63)/t34?,36-,37+,38+,39+,40?,41+,43-/m1/s1.

What are the key properties of (2S)-2-[[(2S)-1-[(1R)-2-[(2S)-2-[12-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]dodecanoylamino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

(2S)-2-[[(2S)-1-[(1R)-2-[(2S)-2-[12-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]dodecanoylamino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 1081.38 g/mol, XLogP of -0.69, 34 rotatable bonds, 13 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-1-[(1R)-2-[(2S)-2-[12-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]dodecanoylamino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 90663066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).