(3S)-3-[[2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-acetamido-3-methyl-3-sulfanylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C49H80N16O13S2 — CID 10011538

About (3S)-3-[[2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-acetamido-3-methyl-3-sulfanylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-[[2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-acetamido-3-methyl-3-sulfanylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 10011538) has the molecular formula C49H80N16O13S2 and a molecular weight of 1165.41 g/mol. Its IUPAC name is (3S)-3-[[2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-acetamido-3-methyl-3-sulfanylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-acetamido-3-methyl-3-sulfanylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 10011538
• Molecular Formula: C49H80N16O13S2
• Molecular Weight: 1165.41 g/mol
• Exact Mass: 1164.55
• IUPAC Name: (3S)-3-[[2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-acetamido-3-methyl-3-sulfanylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](NC(C)=O)C(C)(C)S)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CS)C(N)=O
• InChI: InChI=1S/C49H80N16O13S2/c1-7-25(2)37(64-45(76)38(49(4,5)80)58-26(3)66)46(77)65-20-10-13-34(65)44(75)61-29(11-8-18-55-47(51)52)40(71)57-23-35(67)59-32(22-36(68)69)43(74)62-31(21-27-14-16-28(78-6)17-15-27)42(73)60-30(12-9-19-56-48(53)54)41(72)63-33(24-79)39(50)70/h14-17,25,29-34,37-38,79-80H,7-13,18-24H2,1-6H3,(H2,50,70)(H,57,71)(H,58,66)(H,59,67)(H,60,73)(H,61,75)(H,62,74)(H,63,72)(H,64,76)(H,68,69)(H4,51,52,55)(H4,53,54,56)/t25-,29-,30-,31-,32-,33-,34-,37-,38-/m0/s1
• InChIKey: VSOLMTDLQDEJMV-PLDYGLJLSA-N
• XLogP: -4.49
• TPSA: 471.53 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 16
• Rotatable Bonds: 34
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1165.41
LogP ≤ 5	-4.49
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	16

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)-3-[[2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-acetamido-3-methyl-3-sulfanylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-acetamido-3-methyl-3-sulfanylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 10011538) is (3S)-3-[[2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-acetamido-3-methyl-3-sulfanylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-acetamido-3-methyl-3-sulfanylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-acetamido-3-methyl-3-sulfanylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](NC(C)=O)C(C)(C)S)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CS)C(N)=O.

What is the InChIKey of (3S)-3-[[2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-acetamido-3-methyl-3-sulfanylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is VSOLMTDLQDEJMV-PLDYGLJLSA-N. The full InChI is InChI=1S/C49H80N16O13S2/c1-7-25(2)37(64-45(76)38(49(4,5)80)58-26(3)66)46(77)65-20-10-13-34(65)44(75)61-29(11-8-18-55-47(51)52)40(71)57-23-35(67)59-32(22-36(68)69)43(74)62-31(21-27-14-16-28(78-6)17-15-27)42(73)60-30(12-9-19-56-48(53)54)41(72)63-33(24-79)39(50)70/h14-17,25,29-34,37-38,79-80H,7-13,18-24H2,1-6H3,(H2,50,70)(H,57,71)(H,58,66)(H,59,67)(H,60,73)(H,61,75)(H,62,74)(H,63,72)(H,64,76)(H,68,69)(H4,51,52,55)(H4,53,54,56)/t25-,29-,30-,31-,32-,33-,34-,37-,38-/m0/s1.

What are the key properties of (3S)-3-[[2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-acetamido-3-methyl-3-sulfanylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

(3S)-3-[[2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-acetamido-3-methyl-3-sulfanylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 1165.41 g/mol, XLogP of -4.49, 34 rotatable bonds, 16 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-acetamido-3-methyl-3-sulfanylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 10011538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).