(3S)-4-[[2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid

C37H65N13O12S2 — CID 16746835

About (3S)-4-[[2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid

(3S)-4-[[2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid (PubChem CID 16746835) has the molecular formula C37H65N13O12S2 and a molecular weight of 948.14 g/mol. Its IUPAC name is (3S)-4-[[2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 16746835
• Molecular Formula: C37H65N13O12S2
• Molecular Weight: 948.14 g/mol
• Exact Mass: 947.43
• IUPAC Name: (3S)-4-[[2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)O
• InChI: InChI=1S/C37H65N13O12S2/c1-19(2)13-23(47-30(55)20(39)17-63)33(58)48-24(14-29(53)54)31(56)44-15-27(51)43-16-28(52)45-22(8-5-11-42-37(40)41)35(60)50-12-6-9-26(50)34(59)46-21(7-3-4-10-38)32(57)49-25(18-64)36(61)62/h19-26,63-64H,3-18,38-39H2,1-2H3,(H,43,51)(H,44,56)(H,45,52)(H,46,59)(H,47,55)(H,48,58)(H,49,57)(H,53,54)(H,61,62)(H4,40,41,42)/t20-,21-,22-,23-,24-,25-,26-/m0/s1
• InChIKey: APYRHSNPWVUOBX-OLDNPOFQSA-N
• XLogP: -5.39
• TPSA: 415.05 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 15
• Rotatable Bonds: 30
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	948.14
LogP ≤ 5	-5.39
H-Bond Donors ≤ 5	15
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[[2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid (CID 16746835) is (3S)-4-[[2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-[[2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-[[2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid is CC(C)C[C@H](NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)O.

What is the InChIKey of (3S)-4-[[2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid?

The InChIKey is APYRHSNPWVUOBX-OLDNPOFQSA-N. The full InChI is InChI=1S/C37H65N13O12S2/c1-19(2)13-23(47-30(55)20(39)17-63)33(58)48-24(14-29(53)54)31(56)44-15-27(51)43-16-28(52)45-22(8-5-11-42-37(40)41)35(60)50-12-6-9-26(50)34(59)46-21(7-3-4-10-38)32(57)49-25(18-64)36(61)62/h19-26,63-64H,3-18,38-39H2,1-2H3,(H,43,51)(H,44,56)(H,45,52)(H,46,59)(H,47,55)(H,48,58)(H,49,57)(H,53,54)(H,61,62)(H4,40,41,42)/t20-,21-,22-,23-,24-,25-,26-/m0/s1.

What are the key properties of (3S)-4-[[2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid?

(3S)-4-[[2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid has a molecular weight of 948.14 g/mol, XLogP of -5.39, 30 rotatable bonds, 15 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 16746835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).