N-[(2S,3R)-1-[[2-[[(2R)-1-amino-3-[[2-[[(2S,3R)-1-[[2-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]phenyl]methylsulfanyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-(sulfanylmethyl)benzamide

C34H46N8O10S2 — CID 101050563

About N-[(2S,3R)-1-[[2-[[(2R)-1-amino-3-[[2-[[(2S,3R)-1-[[2-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]phenyl]methylsulfanyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-(sulfanylmethyl)benzamide

N-[(2S,3R)-1-[[2-[[(2R)-1-amino-3-[[2-[[(2S,3R)-1-[[2-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]phenyl]methylsulfanyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-(sulfanylmethyl)benzamide (PubChem CID 101050563) has the molecular formula C34H46N8O10S2 and a molecular weight of 790.92 g/mol. Its IUPAC name is N-[(2S,3R)-1-[[2-[[(2R)-1-amino-3-[[2-[[(2S,3R)-1-[[2-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]phenyl]methylsulfanyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-(sulfanylmethyl)benzamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-1-[[2-[[(2R)-1-amino-3-[[2-[[(2S,3R)-1-[[2-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]phenyl]methylsulfanyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-(sulfanylmethyl)benzamide
• PubChem CID: 101050563
• Molecular Formula: C34H46N8O10S2
• Molecular Weight: 790.92 g/mol
• Exact Mass: 790.28
• IUPAC Name: N-[(2S,3R)-1-[[2-[[(2R)-1-amino-3-[[2-[[(2S,3R)-1-[[2-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]phenyl]methylsulfanyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-(sulfanylmethyl)benzamide
• SMILES: C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)c1ccccc1CSC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)c1ccccc1CS)[C@@H](C)O)C(N)=O)[C@@H](C)O)C(N)=O
• InChI: InChI=1S/C34H46N8O10S2/c1-17(29(35)47)39-25(45)12-37-33(51)28(19(3)44)42-32(50)23-11-7-5-9-21(23)15-54-16-24(30(36)48)40-26(46)13-38-34(52)27(18(2)43)41-31(49)22-10-6-4-8-20(22)14-53/h4-11,17-19,24,27-28,43-44,53H,12-16H2,1-3H3,(H2,35,47)(H2,36,48)(H,37,51)(H,38,52)(H,39,45)(H,40,46)(H,41,49)(H,42,50)/t17-,18+,19+,24-,27-,28-/m0/s1
• InChIKey: NQXXTLPQOTVVSX-SYQSFZMTSA-N
• XLogP: -2.80
• TPSA: 301.24 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	790.92
LogP ≤ 5	-2.80
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-[[2-[[(2R)-1-amino-3-[[2-[[(2S,3R)-1-[[2-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]phenyl]methylsulfanyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-(sulfanylmethyl)benzamide?

The IUPAC name of N-[(2S,3R)-1-[[2-[[(2R)-1-amino-3-[[2-[[(2S,3R)-1-[[2-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]phenyl]methylsulfanyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-(sulfanylmethyl)benzamide (CID 101050563) is N-[(2S,3R)-1-[[2-[[(2R)-1-amino-3-[[2-[[(2S,3R)-1-[[2-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]phenyl]methylsulfanyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-(sulfanylmethyl)benzamide.

What is the SMILES notation for N-[(2S,3R)-1-[[2-[[(2R)-1-amino-3-[[2-[[(2S,3R)-1-[[2-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]phenyl]methylsulfanyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-(sulfanylmethyl)benzamide?

The canonical SMILES for N-[(2S,3R)-1-[[2-[[(2R)-1-amino-3-[[2-[[(2S,3R)-1-[[2-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]phenyl]methylsulfanyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-(sulfanylmethyl)benzamide is C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)c1ccccc1CSC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)c1ccccc1CS)[C@@H](C)O)C(N)=O)[C@@H](C)O)C(N)=O.

What is the InChIKey of N-[(2S,3R)-1-[[2-[[(2R)-1-amino-3-[[2-[[(2S,3R)-1-[[2-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]phenyl]methylsulfanyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-(sulfanylmethyl)benzamide?

The InChIKey is NQXXTLPQOTVVSX-SYQSFZMTSA-N. The full InChI is InChI=1S/C34H46N8O10S2/c1-17(29(35)47)39-25(45)12-37-33(51)28(19(3)44)42-32(50)23-11-7-5-9-21(23)15-54-16-24(30(36)48)40-26(46)13-38-34(52)27(18(2)43)41-31(49)22-10-6-4-8-20(22)14-53/h4-11,17-19,24,27-28,43-44,53H,12-16H2,1-3H3,(H2,35,47)(H2,36,48)(H,37,51)(H,38,52)(H,39,45)(H,40,46)(H,41,49)(H,42,50)/t17-,18+,19+,24-,27-,28-/m0/s1.

What are the key properties of N-[(2S,3R)-1-[[2-[[(2R)-1-amino-3-[[2-[[(2S,3R)-1-[[2-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]phenyl]methylsulfanyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-(sulfanylmethyl)benzamide?

N-[(2S,3R)-1-[[2-[[(2R)-1-amino-3-[[2-[[(2S,3R)-1-[[2-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]phenyl]methylsulfanyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-(sulfanylmethyl)benzamide has a molecular weight of 790.92 g/mol, XLogP of -2.80, 21 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-1-[[2-[[(2R)-1-amino-3-[[2-[[(2S,3R)-1-[[2-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]phenyl]methylsulfanyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-(sulfanylmethyl)benzamide is sourced from PubChem (CID 101050563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).