(4S)-5-[(3R)-3-[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]-4-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid

C63H93N17O13 — CID 10102917

About (4S)-5-[(3R)-3-[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]-4-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid

(4S)-5-[(3R)-3-[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]-4-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid (PubChem CID 10102917) has the molecular formula C63H93N17O13 and a molecular weight of 1296.54 g/mol. Its IUPAC name is (4S)-5-[(3R)-3-[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]-4-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[(3R)-3-[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]-4-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 10102917
• Molecular Formula: C63H93N17O13
• Molecular Weight: 1296.54 g/mol
• Exact Mass: 1295.71
• IUPAC Name: (4S)-5-[(3R)-3-[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]-4-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
• SMILES: NCCCC[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1C(C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)CC2CCCCC21
• InChI: InChI=1S/C63H93N17O13/c64-27-9-8-19-41(65)53(84)74-42(20-10-28-70-62(66)67)57(88)78-31-13-24-48(78)59(90)77-30-12-23-47(77)55(86)72-35-51(81)73-45(32-37-14-2-1-3-15-37)54(85)75-43(25-26-52(82)83)58(89)79-36-40-18-5-4-16-38(40)33-50(79)60(91)80-46-22-7-6-17-39(46)34-49(80)56(87)76-44(61(92)93)21-11-29-71-63(68)69/h1-5,14-16,18,39,41-50H,6-13,17,19-36,64-65H2,(H,72,86)(H,73,81)(H,74,84)(H,75,85)(H,76,87)(H,82,83)(H,92,93)(H4,66,67,70)(H4,68,69,71)/t39?,41-,42-,43-,44-,45-,46?,47-,48-,49?,50+/m0/s1
• InChIKey: RWGOLABTLWJJLC-LOLNRHFYSA-N
• XLogP: -2.11
• TPSA: 482.18 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 15
• Rotatable Bonds: 32
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1296.54
LogP ≤ 5	-2.11
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 (4S)-5-[(3R)-3-[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]-4-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[(3R)-3-[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]-4-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid (CID 10102917) is (4S)-5-[(3R)-3-[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]-4-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[(3R)-3-[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]-4-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[(3R)-3-[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]-4-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid is NCCCC[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1C(C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)CC2CCCCC21.

What is the InChIKey of (4S)-5-[(3R)-3-[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]-4-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid?

The InChIKey is RWGOLABTLWJJLC-LOLNRHFYSA-N. The full InChI is InChI=1S/C63H93N17O13/c64-27-9-8-19-41(65)53(84)74-42(20-10-28-70-62(66)67)57(88)78-31-13-24-48(78)59(90)77-30-12-23-47(77)55(86)72-35-51(81)73-45(32-37-14-2-1-3-15-37)54(85)75-43(25-26-52(82)83)58(89)79-36-40-18-5-4-16-38(40)33-50(79)60(91)80-46-22-7-6-17-39(46)34-49(80)56(87)76-44(61(92)93)21-11-29-71-63(68)69/h1-5,14-16,18,39,41-50H,6-13,17,19-36,64-65H2,(H,72,86)(H,73,81)(H,74,84)(H,75,85)(H,76,87)(H,82,83)(H,92,93)(H4,66,67,70)(H4,68,69,71)/t39?,41-,42-,43-,44-,45-,46?,47-,48-,49?,50+/m0/s1.

What are the key properties of (4S)-5-[(3R)-3-[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]-4-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid?

(4S)-5-[(3R)-3-[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]-4-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid has a molecular weight of 1296.54 g/mol, XLogP of -2.11, 32 rotatable bonds, 13 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[(3R)-3-[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]-4-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 10102917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).