(3S)-3-[[(2S)-2-(carbamoylamino)hexanoyl]amino]-4-[[(2S)-1-[(3R)-3-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C50H70N16O10 — CID 25176186

About (3S)-3-[[(2S)-2-(carbamoylamino)hexanoyl]amino]-4-[[(2S)-1-[(3R)-3-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-2-(carbamoylamino)hexanoyl]amino]-4-[[(2S)-1-[(3R)-3-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 25176186) has the molecular formula C50H70N16O10 and a molecular weight of 1055.21 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-(carbamoylamino)hexanoyl]amino]-4-[[(2S)-1-[(3R)-3-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-(carbamoylamino)hexanoyl]amino]-4-[[(2S)-1-[(3R)-3-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 25176186
• Molecular Formula: C50H70N16O10
• Molecular Weight: 1055.21 g/mol
• Exact Mass: 1054.55
• IUPAC Name: (3S)-3-[[(2S)-2-(carbamoylamino)hexanoyl]amino]-4-[[(2S)-1-[(3R)-3-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CCCC[C@H](NC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(N)=O
• InChI: InChI=1S/C50H70N16O10/c1-2-3-14-36(65-50(55)76)44(71)63-38(23-41(67)68)46(73)64-39(22-31-25-56-27-59-31)48(75)66-26-29-12-5-4-11-28(29)21-40(66)47(74)61-35(17-10-19-57-49(53)54)43(70)62-37(20-30-24-58-33-15-7-6-13-32(30)33)45(72)60-34(42(52)69)16-8-9-18-51/h4-7,11-13,15,24-25,27,34-40,58H,2-3,8-10,14,16-23,26,51H2,1H3,(H2,52,69)(H,56,59)(H,60,72)(H,61,74)(H,62,70)(H,63,71)(H,64,73)(H,67,68)(H4,53,54,57)(H3,55,65,76)/t34-,35-,36-,37-,38-,39-,40+/m0/s1
• InChIKey: YRUWEJPVUNDZDY-BUXPKPHFSA-N
• XLogP: -1.58
• TPSA: 436.21 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 12
• Rotatable Bonds: 30
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1055.21
LogP ≤ 5	-1.58
H-Bond Donors ≤ 5	14
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 (3S)-3-[[(2S)-2-(carbamoylamino)hexanoyl]amino]-4-[[(2S)-1-[(3R)-3-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2S)-2-(carbamoylamino)hexanoyl]amino]-4-[[(2S)-1-[(3R)-3-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 25176186) is (3S)-3-[[(2S)-2-(carbamoylamino)hexanoyl]amino]-4-[[(2S)-1-[(3R)-3-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-2-(carbamoylamino)hexanoyl]amino]-4-[[(2S)-1-[(3R)-3-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-2-(carbamoylamino)hexanoyl]amino]-4-[[(2S)-1-[(3R)-3-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is CCCC[C@H](NC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(N)=O.

What is the InChIKey of (3S)-3-[[(2S)-2-(carbamoylamino)hexanoyl]amino]-4-[[(2S)-1-[(3R)-3-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is YRUWEJPVUNDZDY-BUXPKPHFSA-N. The full InChI is InChI=1S/C50H70N16O10/c1-2-3-14-36(65-50(55)76)44(71)63-38(23-41(67)68)46(73)64-39(22-31-25-56-27-59-31)48(75)66-26-29-12-5-4-11-28(29)21-40(66)47(74)61-35(17-10-19-57-49(53)54)43(70)62-37(20-30-24-58-33-15-7-6-13-32(30)33)45(72)60-34(42(52)69)16-8-9-18-51/h4-7,11-13,15,24-25,27,34-40,58H,2-3,8-10,14,16-23,26,51H2,1H3,(H2,52,69)(H,56,59)(H,60,72)(H,61,74)(H,62,70)(H,63,71)(H,64,73)(H,67,68)(H4,53,54,57)(H3,55,65,76)/t34-,35-,36-,37-,38-,39-,40+/m0/s1.

What are the key properties of (3S)-3-[[(2S)-2-(carbamoylamino)hexanoyl]amino]-4-[[(2S)-1-[(3R)-3-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

(3S)-3-[[(2S)-2-(carbamoylamino)hexanoyl]amino]-4-[[(2S)-1-[(3R)-3-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 1055.21 g/mol, XLogP of -1.58, 30 rotatable bonds, 14 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-(carbamoylamino)hexanoyl]amino]-4-[[(2S)-1-[(3R)-3-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 25176186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).