(3S)-4-[(3S)-3-[(3R)-3-[[(2S)-5-(diaminomethylideneamino)-1-[(3S)-3-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopentan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[[(2S)-2-(dimethylcarbamoylamino)hexanoyl]amino]-4-oxobutanoic acid

C55H75N13O10 — CID 25175068

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

(3S)-4-[(3S)-3-[(3R)-3-[[(2S)-5-(diaminomethylideneamino)-1-[(3S)-3-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopentan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[[(2S)-2-(dimethylcarbamoylamino)hexanoyl]amino]-4-oxobutanoic acid (PubChem CID 25175068) has the molecular formula C55H75N13O10 and a molecular weight of 1078.29 g/mol. Its IUPAC name is (3S)-4-[(3S)-3-[(3R)-3-[[(2S)-5-(diaminomethylideneamino)-1-[(3S)-3-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopentan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[[(2S)-2-(dimethylcarbamoylamino)hexanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[(3S)-3-[(3R)-3-[[(2S)-5-(diaminomethylideneamino)-1-[(3S)-3-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopentan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[[(2S)-2-(dimethylcarbamoylamino)hexanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 25175068
• Molecular Formula: C55H75N13O10
• Molecular Weight: 1078.29 g/mol
• Exact Mass: 1077.58
• IUPAC Name: (3S)-4-[(3S)-3-[(3R)-3-[[(2S)-5-(diaminomethylideneamino)-1-[(3S)-3-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopentan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[[(2S)-2-(dimethylcarbamoylamino)hexanoyl]amino]-4-oxobutanoic acid
• SMILES: CCCC[C@H](NC(=O)N(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
• InChI: InChI=1S/C55H75N13O10/c1-4-5-21-40(64-55(78)65(2)3)48(72)63-42(29-46(69)70)52(76)68-32-38-20-11-8-17-35(38)28-45(68)53(77)67-31-37-19-10-7-16-34(37)27-44(67)50(74)62-41(23-14-25-60-54(58)59)51(75)66-30-36-18-9-6-15-33(36)26-43(66)49(73)61-39(47(57)71)22-12-13-24-56/h6-11,15-20,39-45H,4-5,12-14,21-32,56H2,1-3H3,(H2,57,71)(H,61,73)(H,62,74)(H,63,72)(H,64,78)(H,69,70)(H4,58,59,60)/t39-,40-,41-,42-,43-,44+,45-/m0/s1
• InChIKey: WAJNYMMGISAVBX-GTBIJRGCSA-N
• XLogP: 0.27
• TPSA: 351.38 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1078.29
LogP ≤ 5	0.27
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

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)-4-[(3S)-3-[(3R)-3-[[(2S)-5-(diaminomethylideneamino)-1-[(3S)-3-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopentan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[[(2S)-2-(dimethylcarbamoylamino)hexanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[(3S)-3-[(3R)-3-[[(2S)-5-(diaminomethylideneamino)-1-[(3S)-3-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopentan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[[(2S)-2-(dimethylcarbamoylamino)hexanoyl]amino]-4-oxobutanoic acid (CID 25175068) is (3S)-4-[(3S)-3-[(3R)-3-[[(2S)-5-(diaminomethylideneamino)-1-[(3S)-3-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopentan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[[(2S)-2-(dimethylcarbamoylamino)hexanoyl]amino]-4-oxobutanoic acid.

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

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

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

The InChIKey is WAJNYMMGISAVBX-GTBIJRGCSA-N. The full InChI is InChI=1S/C55H75N13O10/c1-4-5-21-40(64-55(78)65(2)3)48(72)63-42(29-46(69)70)52(76)68-32-38-20-11-8-17-35(38)28-45(68)53(77)67-31-37-19-10-7-16-34(37)27-44(67)50(74)62-41(23-14-25-60-54(58)59)51(75)66-30-36-18-9-6-15-33(36)26-43(66)49(73)61-39(47(57)71)22-12-13-24-56/h6-11,15-20,39-45H,4-5,12-14,21-32,56H2,1-3H3,(H2,57,71)(H,61,73)(H,62,74)(H,63,72)(H,64,78)(H,69,70)(H4,58,59,60)/t39-,40-,41-,42-,43-,44+,45-/m0/s1.

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

(3S)-4-[(3S)-3-[(3R)-3-[[(2S)-5-(diaminomethylideneamino)-1-[(3S)-3-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopentan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[[(2S)-2-(dimethylcarbamoylamino)hexanoyl]amino]-4-oxobutanoic acid has a molecular weight of 1078.29 g/mol, XLogP of 0.27, 24 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[(3S)-3-[(3R)-3-[[(2S)-5-(diaminomethylideneamino)-1-[(3S)-3-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopentan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[[(2S)-2-(dimethylcarbamoylamino)hexanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 25175068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).