(3S)-4-[[(2R)-3-(acetamidomethylsulfanyl)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-3-[[2-[[(2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid

C26H46N12O10S2 — CID 10557013

About (3S)-4-[[(2R)-3-(acetamidomethylsulfanyl)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-3-[[2-[[(2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid

(3S)-4-[[(2R)-3-(acetamidomethylsulfanyl)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-3-[[2-[[(2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid (PubChem CID 10557013) has the molecular formula C26H46N12O10S2 and a molecular weight of 750.86 g/mol. Its IUPAC name is (3S)-4-[[(2R)-3-(acetamidomethylsulfanyl)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-3-[[2-[[(2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[(2R)-3-(acetamidomethylsulfanyl)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-3-[[2-[[(2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid
• PubChem CID: 10557013
• Molecular Formula: C26H46N12O10S2
• Molecular Weight: 750.86 g/mol
• Exact Mass: 750.29
• IUPAC Name: (3S)-4-[[(2R)-3-(acetamidomethylsulfanyl)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-3-[[2-[[(2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid
• SMILES: CC(=O)NCSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CSCNC(C)=O)C(=O)NCC(N)=O
• InChI: InChI=1S/C26H46N12O10S2/c1-13(39)34-11-49-9-15(27)22(45)37-16(4-3-5-31-26(29)30)23(46)33-8-20(42)36-17(6-21(43)44)25(48)38-18(10-50-12-35-14(2)40)24(47)32-7-19(28)41/h15-18H,3-12,27H2,1-2H3,(H2,28,41)(H,32,47)(H,33,46)(H,34,39)(H,35,40)(H,36,42)(H,37,45)(H,38,48)(H,43,44)(H4,29,30,31)/t15-,16-,17-,18-/m0/s1
• InChIKey: HJDOWPBHJKJDFV-XSLAGTTESA-N
• XLogP: -6.33
• TPSA: 374.51 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	750.86
LogP ≤ 5	-6.33
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2R)-3-(acetamidomethylsulfanyl)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-3-[[2-[[(2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[[(2R)-3-(acetamidomethylsulfanyl)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-3-[[2-[[(2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid (CID 10557013) is (3S)-4-[[(2R)-3-(acetamidomethylsulfanyl)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-3-[[2-[[(2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-[[(2R)-3-(acetamidomethylsulfanyl)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-3-[[2-[[(2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-[[(2R)-3-(acetamidomethylsulfanyl)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-3-[[2-[[(2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid is CC(=O)NCSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CSCNC(C)=O)C(=O)NCC(N)=O.

What is the InChIKey of (3S)-4-[[(2R)-3-(acetamidomethylsulfanyl)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-3-[[2-[[(2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid?

The InChIKey is HJDOWPBHJKJDFV-XSLAGTTESA-N. The full InChI is InChI=1S/C26H46N12O10S2/c1-13(39)34-11-49-9-15(27)22(45)37-16(4-3-5-31-26(29)30)23(46)33-8-20(42)36-17(6-21(43)44)25(48)38-18(10-50-12-35-14(2)40)24(47)32-7-19(28)41/h15-18H,3-12,27H2,1-2H3,(H2,28,41)(H,32,47)(H,33,46)(H,34,39)(H,35,40)(H,36,42)(H,37,45)(H,38,48)(H,43,44)(H4,29,30,31)/t15-,16-,17-,18-/m0/s1.

What are the key properties of (3S)-4-[[(2R)-3-(acetamidomethylsulfanyl)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-3-[[2-[[(2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid?

(3S)-4-[[(2R)-3-(acetamidomethylsulfanyl)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-3-[[2-[[(2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 750.86 g/mol, XLogP of -6.33, 25 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[(2R)-3-(acetamidomethylsulfanyl)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-3-[[2-[[(2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 10557013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).