(3S)-3-amino-4-[[(2S)-1-[[(2S)-4-[(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]-2-[(4-hydroxyphenyl)methyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-9-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

C52H67N13O11 — CID 11468842

About (3S)-3-amino-4-[[(2S)-1-[[(2S)-4-[(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]-2-[(4-hydroxyphenyl)methyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-9-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-amino-4-[[(2S)-1-[[(2S)-4-[(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]-2-[(4-hydroxyphenyl)methyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-9-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 11468842) has the molecular formula C52H67N13O11 and a molecular weight of 1050.19 g/mol. Its IUPAC name is (3S)-3-amino-4-[[(2S)-1-[[(2S)-4-[(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]-2-[(4-hydroxyphenyl)methyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-9-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-amino-4-[[(2S)-1-[[(2S)-4-[(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]-2-[(4-hydroxyphenyl)methyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-9-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 11468842
• Molecular Formula: C52H67N13O11
• Molecular Weight: 1050.19 g/mol
• Exact Mass: 1049.51
• IUPAC Name: (3S)-3-amino-4-[[(2S)-1-[[(2S)-4-[(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]-2-[(4-hydroxyphenyl)methyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-9-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)N1Cc2cccc(NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(=O)O)c2N[C@@H](Cc2ccc(O)cc2)C1=O
• InChI: InChI=1S/C52H67N13O11/c1-3-29(2)44(48(72)62-39(24-33-26-56-28-58-33)49(73)64-21-9-15-41(64)47(71)63-40(51(75)76)23-30-10-5-4-6-11-30)65-27-32-12-7-13-36(43(32)59-38(50(65)74)22-31-16-18-34(66)19-17-31)60-46(70)37(14-8-20-57-52(54)55)61-45(69)35(53)25-42(67)68/h4-7,10-13,16-19,26,28-29,35,37-41,44,59,66H,3,8-9,14-15,20-25,27,53H2,1-2H3,(H,56,58)(H,60,70)(H,61,69)(H,62,72)(H,63,71)(H,67,68)(H,75,76)(H4,54,55,57)/t29-,35-,37-,38-,39-,40-,41-,44-/m0/s1
• InChIKey: KTUBTCMWLDTEHO-WBEQQZIPSA-N
• XLogP: 0.70
• TPSA: 382.98 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1050.19
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	13

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-[[(2S)-4-[(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]-2-[(4-hydroxyphenyl)methyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-9-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-amino-4-[[(2S)-1-[[(2S)-4-[(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]-2-[(4-hydroxyphenyl)methyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-9-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (CID 11468842) is (3S)-3-amino-4-[[(2S)-1-[[(2S)-4-[(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]-2-[(4-hydroxyphenyl)methyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-9-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-amino-4-[[(2S)-1-[[(2S)-4-[(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]-2-[(4-hydroxyphenyl)methyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-9-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-amino-4-[[(2S)-1-[[(2S)-4-[(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]-2-[(4-hydroxyphenyl)methyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-9-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)N1Cc2cccc(NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(=O)O)c2N[C@@H](Cc2ccc(O)cc2)C1=O.

What is the InChIKey of (3S)-3-amino-4-[[(2S)-1-[[(2S)-4-[(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]-2-[(4-hydroxyphenyl)methyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-9-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is KTUBTCMWLDTEHO-WBEQQZIPSA-N. The full InChI is InChI=1S/C52H67N13O11/c1-3-29(2)44(48(72)62-39(24-33-26-56-28-58-33)49(73)64-21-9-15-41(64)47(71)63-40(51(75)76)23-30-10-5-4-6-11-30)65-27-32-12-7-13-36(43(32)59-38(50(65)74)22-31-16-18-34(66)19-17-31)60-46(70)37(14-8-20-57-52(54)55)61-45(69)35(53)25-42(67)68/h4-7,10-13,16-19,26,28-29,35,37-41,44,59,66H,3,8-9,14-15,20-25,27,53H2,1-2H3,(H,56,58)(H,60,70)(H,61,69)(H,62,72)(H,63,71)(H,67,68)(H,75,76)(H4,54,55,57)/t29-,35-,37-,38-,39-,40-,41-,44-/m0/s1.

What are the key properties of (3S)-3-amino-4-[[(2S)-1-[[(2S)-4-[(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]-2-[(4-hydroxyphenyl)methyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-9-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

(3S)-3-amino-4-[[(2S)-1-[[(2S)-4-[(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]-2-[(4-hydroxyphenyl)methyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-9-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 1050.19 g/mol, XLogP of 0.70, 25 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-amino-4-[[(2S)-1-[[(2S)-4-[(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]-2-[(4-hydroxyphenyl)methyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-9-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 11468842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).