(3S)-3-[(2-aminoacetyl)amino]-4-[[(2S,3S)-1-[[(2S)-1-[[(2R)-1-[[(2S,3R)-1-[[(2S)-1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

C39H58N10O13S — CID 11520821

About (3S)-3-[(2-aminoacetyl)amino]-4-[[(2S,3S)-1-[[(2S)-1-[[(2R)-1-[[(2S,3R)-1-[[(2S)-1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-[(2-aminoacetyl)amino]-4-[[(2S,3S)-1-[[(2S)-1-[[(2R)-1-[[(2S,3R)-1-[[(2S)-1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 11520821) has the molecular formula C39H58N10O13S and a molecular weight of 907.02 g/mol. Its IUPAC name is (3S)-3-[(2-aminoacetyl)amino]-4-[[(2S,3S)-1-[[(2S)-1-[[(2R)-1-[[(2S,3R)-1-[[(2S)-1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[(2-aminoacetyl)amino]-4-[[(2S,3S)-1-[[(2S)-1-[[(2R)-1-[[(2S,3R)-1-[[(2S)-1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 11520821
• Molecular Formula: C39H58N10O13S
• Molecular Weight: 907.02 g/mol
• Exact Mass: 906.39
• IUPAC Name: (3S)-3-[(2-aminoacetyl)amino]-4-[[(2S,3S)-1-[[(2S)-1-[[(2R)-1-[[(2S,3R)-1-[[(2S)-1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CN)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)NCC(=O)O)[C@@H](C)O)C(C)C
• InChI: InChI=1S/C39H58N10O13S/c1-6-19(4)32(48-35(58)25(12-29(53)54)44-27(51)13-40)38(61)47-31(18(2)3)37(60)46-26(17-63)36(59)49-33(20(5)50)39(62)45-24(34(57)43-15-28(52)42-16-30(55)56)11-21-14-41-23-10-8-7-9-22(21)23/h7-10,14,18-20,24-26,31-33,41,50,63H,6,11-13,15-17,40H2,1-5H3,(H,42,52)(H,43,57)(H,44,51)(H,45,62)(H,46,60)(H,47,61)(H,48,58)(H,49,59)(H,53,54)(H,55,56)/t19-,20+,24-,25-,26-,31-,32-,33-/m0/s1
• InChIKey: XTJIRLQXLMXGES-RNPYABLNSA-N
• XLogP: -3.62
• TPSA: 369.44 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 13
• Rotatable Bonds: 26
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	907.02
LogP ≤ 5	-3.62
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2-aminoacetyl)amino]-4-[[(2S,3S)-1-[[(2S)-1-[[(2R)-1-[[(2S,3R)-1-[[(2S)-1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[(2-aminoacetyl)amino]-4-[[(2S,3S)-1-[[(2S)-1-[[(2R)-1-[[(2S,3R)-1-[[(2S)-1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (CID 11520821) is (3S)-3-[(2-aminoacetyl)amino]-4-[[(2S,3S)-1-[[(2S)-1-[[(2R)-1-[[(2S,3R)-1-[[(2S)-1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[(2-aminoacetyl)amino]-4-[[(2S,3S)-1-[[(2S)-1-[[(2R)-1-[[(2S,3R)-1-[[(2S)-1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[(2-aminoacetyl)amino]-4-[[(2S,3S)-1-[[(2S)-1-[[(2R)-1-[[(2S,3R)-1-[[(2S)-1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CN)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)NCC(=O)O)[C@@H](C)O)C(C)C.

What is the InChIKey of (3S)-3-[(2-aminoacetyl)amino]-4-[[(2S,3S)-1-[[(2S)-1-[[(2R)-1-[[(2S,3R)-1-[[(2S)-1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is XTJIRLQXLMXGES-RNPYABLNSA-N. The full InChI is InChI=1S/C39H58N10O13S/c1-6-19(4)32(48-35(58)25(12-29(53)54)44-27(51)13-40)38(61)47-31(18(2)3)37(60)46-26(17-63)36(59)49-33(20(5)50)39(62)45-24(34(57)43-15-28(52)42-16-30(55)56)11-21-14-41-23-10-8-7-9-22(21)23/h7-10,14,18-20,24-26,31-33,41,50,63H,6,11-13,15-17,40H2,1-5H3,(H,42,52)(H,43,57)(H,44,51)(H,45,62)(H,46,60)(H,47,61)(H,48,58)(H,49,59)(H,53,54)(H,55,56)/t19-,20+,24-,25-,26-,31-,32-,33-/m0/s1.

What are the key properties of (3S)-3-[(2-aminoacetyl)amino]-4-[[(2S,3S)-1-[[(2S)-1-[[(2R)-1-[[(2S,3R)-1-[[(2S)-1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

(3S)-3-[(2-aminoacetyl)amino]-4-[[(2S,3S)-1-[[(2S)-1-[[(2R)-1-[[(2S,3R)-1-[[(2S)-1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 907.02 g/mol, XLogP of -3.62, 26 rotatable bonds, 14 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[(2-aminoacetyl)amino]-4-[[(2S,3S)-1-[[(2S)-1-[[(2R)-1-[[(2S,3R)-1-[[(2S)-1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 11520821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).