(2S)-2-[[(2S)-1-[(3R)-2-[(2S)-2-[[(3S)-3-amino-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-oxobutanoyl]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

C60H85N15O14 — CID 10630195

About (2S)-2-[[(2S)-1-[(3R)-2-[(2S)-2-[[(3S)-3-amino-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-oxobutanoyl]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-[[(3S)-3-amino-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-oxobutanoyl]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 10630195) has the molecular formula C60H85N15O14 and a molecular weight of 1240.43 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[(3R)-2-[(2S)-2-[[(3S)-3-amino-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-oxobutanoyl]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-[[(3S)-3-amino-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-oxobutanoyl]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: 10630195
• Molecular Formula: C60H85N15O14
• Molecular Weight: 1240.43 g/mol
• Exact Mass: 1239.64
• IUPAC Name: (2S)-2-[[(2S)-1-[(3R)-2-[(2S)-2-[[(3S)-3-amino-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-oxobutanoyl]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@H](N)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/C60H85N15O14/c61-38(50(79)71-42(31-77)54(83)73-29-37-16-4-2-12-33(37)24-48(73)56(85)75-44-20-8-6-14-35(44)26-46(75)52(81)70-40(58(88)89)18-10-22-67-60(64)65)27-49(78)68-41(30-76)53(82)72-28-36-15-3-1-11-32(36)23-47(72)55(84)74-43-19-7-5-13-34(43)25-45(74)51(80)69-39(57(86)87)17-9-21-66-59(62)63/h1-4,11-12,15-16,34-35,38-48,76-77H,5-10,13-14,17-31,61H2,(H,68,78)(H,69,80)(H,70,81)(H,71,79)(H,86,87)(H,88,89)(H4,62,63,66)(H4,64,65,67)/t34?,35?,38-,39-,40-,41-,42-,43?,44?,45-,46-,47+,48+/m0/s1
• InChIKey: NNBQOTQMQCDVJF-KYZYBRJYSA-N
• XLogP: -2.87
• TPSA: 467.52 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 15
• Rotatable Bonds: 25
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1240.43
LogP ≤ 5	-2.87
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	15

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-[(3R)-2-[(2S)-2-[[(3S)-3-amino-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-oxobutanoyl]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-[[(3S)-3-amino-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-oxobutanoyl]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 10630195) is (2S)-2-[[(2S)-1-[(3R)-2-[(2S)-2-[[(3S)-3-amino-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-oxobutanoyl]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-[[(3S)-3-amino-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-oxobutanoyl]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-[[(3S)-3-amino-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-oxobutanoyl]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@H](N)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-[[(3S)-3-amino-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-oxobutanoyl]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 NNBQOTQMQCDVJF-KYZYBRJYSA-N. The full InChI is InChI=1S/C60H85N15O14/c61-38(50(79)71-42(31-77)54(83)73-29-37-16-4-2-12-33(37)24-48(73)56(85)75-44-20-8-6-14-35(44)26-46(75)52(81)70-40(58(88)89)18-10-22-67-60(64)65)27-49(78)68-41(30-76)53(82)72-28-36-15-3-1-11-32(36)23-47(72)55(84)74-43-19-7-5-13-34(43)25-45(74)51(80)69-39(57(86)87)17-9-21-66-59(62)63/h1-4,11-12,15-16,34-35,38-48,76-77H,5-10,13-14,17-31,61H2,(H,68,78)(H,69,80)(H,70,81)(H,71,79)(H,86,87)(H,88,89)(H4,62,63,66)(H4,64,65,67)/t34?,35?,38-,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-[[(3S)-3-amino-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-oxobutanoyl]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-[[(3S)-3-amino-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-oxobutanoyl]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 1240.43 g/mol, XLogP of -2.87, 25 rotatable bonds, 13 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-1-[(3R)-2-[(2S)-2-[[(3S)-3-amino-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-oxobutanoyl]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 10630195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).