methyl (2R)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-[[(2S)-1-methoxy-3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate

C30H44N4O11S — CID 130272585

About methyl (2R)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-[[(2S)-1-methoxy-3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate

methyl (2R)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-[[(2S)-1-methoxy-3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate (PubChem CID 130272585) has the molecular formula C30H44N4O11S and a molecular weight of 668.77 g/mol. Its IUPAC name is methyl (2R)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-[[(2S)-1-methoxy-3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-[[(2S)-1-methoxy-3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate
• PubChem CID: 130272585
• Molecular Formula: C30H44N4O11S
• Molecular Weight: 668.77 g/mol
• Exact Mass: 668.27
• IUPAC Name: methyl (2R)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-[[(2S)-1-methoxy-3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate
• SMILES: COC(=O)[C@H](CSC[C@@H](NC(=O)CC[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)OC)C(=O)OC)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C30H44N4O11S/c1-18(35)31-21(15-19-11-9-8-10-12-19)25(37)33-20(26(38)42-5)13-14-24(36)32-22(27(39)43-6)16-46-17-23(28(40)44-7)34-29(41)45-30(2,3)4/h8-12,20-23H,13-17H2,1-7H3,(H,31,35)(H,32,36)(H,33,37)(H,34,41)/t20-,21+,22-,23+/m1/s1
• InChIKey: QOUPNXUVKKVSGE-ACESQOTJSA-N
• XLogP: 0.63
• TPSA: 204.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.77
LogP ≤ 5	0.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-[[(2S)-1-methoxy-3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate?

The IUPAC name of methyl (2R)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-[[(2S)-1-methoxy-3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate (CID 130272585) is methyl (2R)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-[[(2S)-1-methoxy-3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate.

What is the SMILES notation for methyl (2R)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-[[(2S)-1-methoxy-3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate?

The canonical SMILES for methyl (2R)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-[[(2S)-1-methoxy-3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate is COC(=O)[C@H](CSC[C@@H](NC(=O)CC[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)OC)C(=O)OC)NC(=O)OC(C)(C)C.

What is the InChIKey of methyl (2R)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-[[(2S)-1-methoxy-3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate?

The InChIKey is QOUPNXUVKKVSGE-ACESQOTJSA-N. The full InChI is InChI=1S/C30H44N4O11S/c1-18(35)31-21(15-19-11-9-8-10-12-19)25(37)33-20(26(38)42-5)13-14-24(36)32-22(27(39)43-6)16-46-17-23(28(40)44-7)34-29(41)45-30(2,3)4/h8-12,20-23H,13-17H2,1-7H3,(H,31,35)(H,32,36)(H,33,37)(H,34,41)/t20-,21+,22-,23+/m1/s1.

What are the key properties of methyl (2R)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-[[(2S)-1-methoxy-3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate?

methyl (2R)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-[[(2S)-1-methoxy-3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate has a molecular weight of 668.77 g/mol, XLogP of 0.63, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-[[(2S)-1-methoxy-3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate is sourced from PubChem (CID 130272585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).