(2S)-2-[[(2S)-1-[(3R)-2-[(2S)-2-[[(Z)-4-[[(2S)-1-[(3R)-3-[(2S)-2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoyl]amino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C60H82N14O14 — CID 10748890

About (2S)-2-[[(2S)-1-[(3R)-2-[(2S)-2-[[(Z)-4-[[(2S)-1-[(3R)-3-[(2S)-2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoyl]amino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[[(2S)-1-[(3R)-2-[(2S)-2-[[(Z)-4-[[(2S)-1-[(3R)-3-[(2S)-2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoyl]amino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 10748890) has the molecular formula C60H82N14O14 and a molecular weight of 1223.40 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[(3R)-2-[(2S)-2-[[(Z)-4-[[(2S)-1-[(3R)-3-[(2S)-2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoyl]amino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-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-[(3R)-2-[(2S)-2-[[(Z)-4-[[(2S)-1-[(3R)-3-[(2S)-2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoyl]amino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 10748890
• Molecular Formula: C60H82N14O14
• Molecular Weight: 1223.40 g/mol
• Exact Mass: 1222.61
• IUPAC Name: (2S)-2-[[(2S)-1-[(3R)-2-[(2S)-2-[[(Z)-4-[[(2S)-1-[(3R)-3-[(2S)-2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoyl]amino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: NC(N)=NCCC[C@H](NC(=O)[C@@H]1CC2CCCCC2N1C(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@H](CO)NC(=O)/C=C\C(=O)N[C@@H](CO)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1C2CCCCC2C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C(=O)O
• InChI: InChI=1S/C60H82N14O14/c61-59(62)65-23-9-17-39(57(85)86)69-51(79)45-27-35-13-5-7-19-43(35)73(45)55(83)47-25-33-11-1-3-15-37(33)29-71(47)53(81)41(31-75)67-49(77)21-22-50(78)68-42(32-76)54(82)72-30-38-16-4-2-12-34(38)26-48(72)56(84)74-44-20-8-6-14-36(44)28-46(74)52(80)70-40(58(87)88)18-10-24-66-60(63)64/h1-4,11-12,15-16,21-22,35-36,39-48,75-76H,5-10,13-14,17-20,23-32H2,(H,67,77)(H,68,78)(H,69,79)(H,70,80)(H,85,86)(H,87,88)(H4,61,62,65)(H4,63,64,66)/b22-21-/t35?,36?,39-,40-,41-,42-,43?,44?,45-,46-,47+,48+/m0/s1
• InChIKey: LYFFMRWOYNMVFA-KNJLXSQKSA-N
• XLogP: -2.03
• TPSA: 441.50 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1223.40
LogP ≤ 5	-2.03
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	14

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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[(3R)-2-[(2S)-2-[[(Z)-4-[[(2S)-1-[(3R)-3-[(2S)-2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoyl]amino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-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-[(3R)-2-[(2S)-2-[[(Z)-4-[[(2S)-1-[(3R)-3-[(2S)-2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoyl]amino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 10748890) is (2S)-2-[[(2S)-1-[(3R)-2-[(2S)-2-[[(Z)-4-[[(2S)-1-[(3R)-3-[(2S)-2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoyl]amino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-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-[(3R)-2-[(2S)-2-[[(Z)-4-[[(2S)-1-[(3R)-3-[(2S)-2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoyl]amino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-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-[(3R)-2-[(2S)-2-[[(Z)-4-[[(2S)-1-[(3R)-3-[(2S)-2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoyl]amino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid is NC(N)=NCCC[C@H](NC(=O)[C@@H]1CC2CCCCC2N1C(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@H](CO)NC(=O)/C=C\C(=O)N[C@@H](CO)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1C2CCCCC2C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-1-[(3R)-2-[(2S)-2-[[(Z)-4-[[(2S)-1-[(3R)-3-[(2S)-2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoyl]amino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is LYFFMRWOYNMVFA-KNJLXSQKSA-N. The full InChI is InChI=1S/C60H82N14O14/c61-59(62)65-23-9-17-39(57(85)86)69-51(79)45-27-35-13-5-7-19-43(35)73(45)55(83)47-25-33-11-1-3-15-37(33)29-71(47)53(81)41(31-75)67-49(77)21-22-50(78)68-42(32-76)54(82)72-30-38-16-4-2-12-34(38)26-48(72)56(84)74-44-20-8-6-14-36(44)28-46(74)52(80)70-40(58(87)88)18-10-24-66-60(63)64/h1-4,11-12,15-16,21-22,35-36,39-48,75-76H,5-10,13-14,17-20,23-32H2,(H,67,77)(H,68,78)(H,69,79)(H,70,80)(H,85,86)(H,87,88)(H4,61,62,65)(H4,63,64,66)/b22-21-/t35?,36?,39-,40-,41-,42-,43?,44?,45-,46-,47+,48+/m0/s1.

What are the key properties of (2S)-2-[[(2S)-1-[(3R)-2-[(2S)-2-[[(Z)-4-[[(2S)-1-[(3R)-3-[(2S)-2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoyl]amino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

(2S)-2-[[(2S)-1-[(3R)-2-[(2S)-2-[[(Z)-4-[[(2S)-1-[(3R)-3-[(2S)-2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoyl]amino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 1223.40 g/mol, XLogP of -2.03, 24 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-1-[(3R)-2-[(2S)-2-[[(Z)-4-[[(2S)-1-[(3R)-3-[(2S)-2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoyl]amino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 10748890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).