(3S)-3-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]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-ethoxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C46H73N17O14S2 — CID 10260702

About (3S)-3-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]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-ethoxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]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-ethoxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 10260702) has the molecular formula C46H73N17O14S2 and a molecular weight of 1152.33 g/mol. Its IUPAC name is (3S)-3-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]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-ethoxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]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-ethoxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 10260702
• Molecular Formula: C46H73N17O14S2
• Molecular Weight: 1152.33 g/mol
• Exact Mass: 1151.50
• IUPAC Name: (3S)-3-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]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-ethoxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CCOc1ccc(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](CS)NC(C)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CS)C(N)=O)cc1
• InChI: InChI=1S/C46H73N17O14S2/c1-3-77-25-12-10-24(11-13-25)17-28(40(72)58-27(8-5-15-54-46(51)52)39(71)62-31(21-78)37(48)69)60-41(73)29(19-36(67)68)57-35(66)20-55-38(70)26(7-4-14-53-45(49)50)59-43(75)33-9-6-16-63(33)44(76)30(18-34(47)65)61-42(74)32(22-79)56-23(2)64/h10-13,26-33,78-79H,3-9,14-22H2,1-2H3,(H2,47,65)(H2,48,69)(H,55,70)(H,56,64)(H,57,66)(H,58,72)(H,59,75)(H,60,73)(H,61,74)(H,62,71)(H,67,68)(H4,49,50,53)(H4,51,52,54)/t26-,27-,28-,29-,30-,31-,32-,33-/m0/s1
• InChIKey: JIXPDGROOATOLC-DKTXOJPGSA-N
• XLogP: -7.05
• TPSA: 514.62 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 17
• Rotatable Bonds: 35
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1152.33
LogP ≤ 5	-7.05
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-[[(2R)-2-acetamido-3-sulfanylpropanoyl]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-ethoxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]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-ethoxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 10260702) is (3S)-3-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]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-ethoxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]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-ethoxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]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-ethoxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is CCOc1ccc(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](CS)NC(C)=O)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-[[(2R)-2-acetamido-3-sulfanylpropanoyl]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-ethoxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is JIXPDGROOATOLC-DKTXOJPGSA-N. The full InChI is InChI=1S/C46H73N17O14S2/c1-3-77-25-12-10-24(11-13-25)17-28(40(72)58-27(8-5-15-54-46(51)52)39(71)62-31(21-78)37(48)69)60-41(73)29(19-36(67)68)57-35(66)20-55-38(70)26(7-4-14-53-45(49)50)59-43(75)33-9-6-16-63(33)44(76)30(18-34(47)65)61-42(74)32(22-79)56-23(2)64/h10-13,26-33,78-79H,3-9,14-22H2,1-2H3,(H2,47,65)(H2,48,69)(H,55,70)(H,56,64)(H,57,66)(H,58,72)(H,59,75)(H,60,73)(H,61,74)(H,62,71)(H,67,68)(H4,49,50,53)(H4,51,52,54)/t26-,27-,28-,29-,30-,31-,32-,33-/m0/s1.

What are the key properties of (3S)-3-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]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-ethoxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

(3S)-3-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]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-ethoxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 1152.33 g/mol, XLogP of -7.05, 35 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-[[(2R)-2-acetamido-3-sulfanylpropanoyl]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-ethoxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 10260702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).