(3S)-3-amino-4-[[(2S)-1-[[(4R)-2-[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-[(4-hydroxyphenyl)methyl]-3-oxo-1,4-dihydroisoquinolin-7-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

C52H66N12O11 — CID 10772408

About (3S)-3-amino-4-[[(2S)-1-[[(4R)-2-[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-[(4-hydroxyphenyl)methyl]-3-oxo-1,4-dihydroisoquinolin-7-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-amino-4-[[(2S)-1-[[(4R)-2-[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-[(4-hydroxyphenyl)methyl]-3-oxo-1,4-dihydroisoquinolin-7-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 10772408) has the molecular formula C52H66N12O11 and a molecular weight of 1035.17 g/mol. Its IUPAC name is (3S)-3-amino-4-[[(2S)-1-[[(4R)-2-[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-[(4-hydroxyphenyl)methyl]-3-oxo-1,4-dihydroisoquinolin-7-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-amino-4-[[(2S)-1-[[(4R)-2-[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-[(4-hydroxyphenyl)methyl]-3-oxo-1,4-dihydroisoquinolin-7-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 10772408
• Molecular Formula: C52H66N12O11
• Molecular Weight: 1035.17 g/mol
• Exact Mass: 1034.50
• IUPAC Name: (3S)-3-amino-4-[[(2S)-1-[[(4R)-2-[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-[(4-hydroxyphenyl)methyl]-3-oxo-1,4-dihydroisoquinolin-7-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)N1Cc2cc(NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(=O)O)ccc2[C@@H](Cc2ccc(O)cc2)C1=O
• InChI: InChI=1S/C52H66N12O11/c1-3-29(2)44(48(71)61-40(24-34-26-56-28-58-34)50(73)63-20-8-12-42(63)47(70)62-41(51(74)75)22-30-9-5-4-6-10-30)64-27-32-23-33(15-18-36(32)37(49(64)72)21-31-13-16-35(65)17-14-31)59-46(69)39(11-7-19-57-52(54)55)60-45(68)38(53)25-43(66)67/h4-6,9-10,13-18,23,26,28-29,37-42,44,65H,3,7-8,11-12,19-22,24-25,27,53H2,1-2H3,(H,56,58)(H,59,69)(H,60,68)(H,61,71)(H,62,70)(H,66,67)(H,74,75)(H4,54,55,57)/t29-,37+,38-,39-,40-,41-,42-,44-/m0/s1
• InChIKey: HDBJENHVXLDKJI-JICZVUMKSA-N
• XLogP: 1.01
• TPSA: 370.95 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1035.17
LogP ≤ 5	1.01
H-Bond Donors ≤ 5	11
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-amino-4-[[(2S)-1-[[(4R)-2-[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-[(4-hydroxyphenyl)methyl]-3-oxo-1,4-dihydroisoquinolin-7-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-amino-4-[[(2S)-1-[[(4R)-2-[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-[(4-hydroxyphenyl)methyl]-3-oxo-1,4-dihydroisoquinolin-7-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (CID 10772408) is (3S)-3-amino-4-[[(2S)-1-[[(4R)-2-[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-[(4-hydroxyphenyl)methyl]-3-oxo-1,4-dihydroisoquinolin-7-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-amino-4-[[(2S)-1-[[(4R)-2-[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-[(4-hydroxyphenyl)methyl]-3-oxo-1,4-dihydroisoquinolin-7-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-amino-4-[[(2S)-1-[[(4R)-2-[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-[(4-hydroxyphenyl)methyl]-3-oxo-1,4-dihydroisoquinolin-7-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)N1Cc2cc(NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(=O)O)ccc2[C@@H](Cc2ccc(O)cc2)C1=O.

What is the InChIKey of (3S)-3-amino-4-[[(2S)-1-[[(4R)-2-[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-[(4-hydroxyphenyl)methyl]-3-oxo-1,4-dihydroisoquinolin-7-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is HDBJENHVXLDKJI-JICZVUMKSA-N. The full InChI is InChI=1S/C52H66N12O11/c1-3-29(2)44(48(71)61-40(24-34-26-56-28-58-34)50(73)63-20-8-12-42(63)47(70)62-41(51(74)75)22-30-9-5-4-6-10-30)64-27-32-23-33(15-18-36(32)37(49(64)72)21-31-13-16-35(65)17-14-31)59-46(69)39(11-7-19-57-52(54)55)60-45(68)38(53)25-43(66)67/h4-6,9-10,13-18,23,26,28-29,37-42,44,65H,3,7-8,11-12,19-22,24-25,27,53H2,1-2H3,(H,56,58)(H,59,69)(H,60,68)(H,61,71)(H,62,70)(H,66,67)(H,74,75)(H4,54,55,57)/t29-,37+,38-,39-,40-,41-,42-,44-/m0/s1.

What are the key properties of (3S)-3-amino-4-[[(2S)-1-[[(4R)-2-[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-[(4-hydroxyphenyl)methyl]-3-oxo-1,4-dihydroisoquinolin-7-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

(3S)-3-amino-4-[[(2S)-1-[[(4R)-2-[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-[(4-hydroxyphenyl)methyl]-3-oxo-1,4-dihydroisoquinolin-7-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 1035.17 g/mol, XLogP of 1.01, 25 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-amino-4-[[(2S)-1-[[(4R)-2-[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-[(4-hydroxyphenyl)methyl]-3-oxo-1,4-dihydroisoquinolin-7-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 10772408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).