(3S)-3-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-methyl-3-sulfanylbutanoyl]amino]-4-amino-4-oxobutanoyl]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

C47H75N17O14S2 — CID 10486461

About (3S)-3-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-methyl-3-sulfanylbutanoyl]amino]-4-amino-4-oxobutanoyl]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)-2-[[(2S)-2-acetamido-3-methyl-3-sulfanylbutanoyl]amino]-4-amino-4-oxobutanoyl]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 10486461) has the molecular formula C47H75N17O14S2 and a molecular weight of 1166.36 g/mol. Its IUPAC name is (3S)-3-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-methyl-3-sulfanylbutanoyl]amino]-4-amino-4-oxobutanoyl]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)-2-[[(2S)-2-acetamido-3-methyl-3-sulfanylbutanoyl]amino]-4-amino-4-oxobutanoyl]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: 10486461
• Molecular Formula: C47H75N17O14S2
• Molecular Weight: 1166.36 g/mol
• Exact Mass: 1165.51
• IUPAC Name: (3S)-3-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-methyl-3-sulfanylbutanoyl]amino]-4-amino-4-oxobutanoyl]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: COc1ccc(C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(C)=O)C(C)(C)S)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CS)C(N)=O)cc1
• InChI: InChI=1S/C47H75N17O14S2/c1-23(65)57-36(47(2,3)80)43(76)62-30(19-33(48)66)44(77)64-17-7-10-32(64)42(75)60-26(8-5-15-54-45(50)51)38(71)56-21-34(67)58-29(20-35(68)69)41(74)61-28(18-24-11-13-25(78-4)14-12-24)40(73)59-27(9-6-16-55-46(52)53)39(72)63-31(22-79)37(49)70/h11-14,26-32,36,79-80H,5-10,15-22H2,1-4H3,(H2,48,66)(H2,49,70)(H,56,71)(H,57,65)(H,58,67)(H,59,73)(H,60,75)(H,61,74)(H,62,76)(H,63,72)(H,68,69)(H4,50,51,54)(H4,52,53,55)/t26-,27-,28-,29-,30-,31-,32-,36-/m0/s1
• InChIKey: LVAWQDORXWTEFG-MPLUWQATSA-N
• XLogP: -6.66
• TPSA: 514.62 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 17
• Rotatable Bonds: 34
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1166.36
LogP ≤ 5	-6.66
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	17

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)-2-[[(2S)-2-acetamido-3-methyl-3-sulfanylbutanoyl]amino]-4-amino-4-oxobutanoyl]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)-2-[[(2S)-2-acetamido-3-methyl-3-sulfanylbutanoyl]amino]-4-amino-4-oxobutanoyl]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 10486461) is (3S)-3-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-methyl-3-sulfanylbutanoyl]amino]-4-amino-4-oxobutanoyl]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)-2-[[(2S)-2-acetamido-3-methyl-3-sulfanylbutanoyl]amino]-4-amino-4-oxobutanoyl]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)-2-[[(2S)-2-acetamido-3-methyl-3-sulfanylbutanoyl]amino]-4-amino-4-oxobutanoyl]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 COc1ccc(C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(C)=O)C(C)(C)S)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CS)C(N)=O)cc1.

What is the InChIKey of (3S)-3-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-methyl-3-sulfanylbutanoyl]amino]-4-amino-4-oxobutanoyl]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 LVAWQDORXWTEFG-MPLUWQATSA-N. The full InChI is InChI=1S/C47H75N17O14S2/c1-23(65)57-36(47(2,3)80)43(76)62-30(19-33(48)66)44(77)64-17-7-10-32(64)42(75)60-26(8-5-15-54-45(50)51)38(71)56-21-34(67)58-29(20-35(68)69)41(74)61-28(18-24-11-13-25(78-4)14-12-24)40(73)59-27(9-6-16-55-46(52)53)39(72)63-31(22-79)37(49)70/h11-14,26-32,36,79-80H,5-10,15-22H2,1-4H3,(H2,48,66)(H2,49,70)(H,56,71)(H,57,65)(H,58,67)(H,59,73)(H,60,75)(H,61,74)(H,62,76)(H,63,72)(H,68,69)(H4,50,51,54)(H4,52,53,55)/t26-,27-,28-,29-,30-,31-,32-,36-/m0/s1.

What are the key properties of (3S)-3-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-methyl-3-sulfanylbutanoyl]amino]-4-amino-4-oxobutanoyl]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)-2-[[(2S)-2-acetamido-3-methyl-3-sulfanylbutanoyl]amino]-4-amino-4-oxobutanoyl]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 1166.36 g/mol, XLogP of -6.66, 34 rotatable bonds, 17 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-methyl-3-sulfanylbutanoyl]amino]-4-amino-4-oxobutanoyl]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 10486461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).