methyl (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate

C32H49N5O8 — CID 11456387

IUPACmethyl (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
SMILESCOC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C(C)C)[C@@H](C)OCc1ccccc1
InChIInChI=1S/C32H49N5O8/c1-18(2)15-24(29(40)36-25(32(43)44-7)16-23-13-14-33-28(23)39)35-31(42)27(20(5)45-17-22-11-9-8-10-12-22)37-30(41)26(19(3)4)34-21(6)38/h8-12,18-20,23-27H,13-17H2,1-7H3,(H,33,39)(H,34,38)(H,35,42)(H,36,40)(H,37,41)/t20-,23+,24+,25+,26+,27+/m1/s1
InChIKeyQYXRRYWRYUFABJ-VUXQNLRASA-N
MW631.77 g/mol
LogP0.95
Rot. Bonds17

About methyl (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate

methyl (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate (PubChem CID 11456387) has the molecular formula C32H49N5O8 and a molecular weight of 631.77 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
PubChem CID11456387
Molecular FormulaC32H49N5O8
Molecular Weight631.77 g/mol
Exact Mass631.36
IUPAC Namemethyl (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
SMILESCOC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C(C)C)[C@@H](C)OCc1ccccc1
InChIInChI=1S/C32H49N5O8/c1-18(2)15-24(29(40)36-25(32(43)44-7)16-23-13-14-33-28(23)39)35-31(42)27(20(5)45-17-22-11-9-8-10-12-22)37-30(41)26(19(3)4)34-21(6)38/h8-12,18-20,23-27H,13-17H2,1-7H3,(H,33,39)(H,34,38)(H,35,42)(H,36,40)(H,37,41)/t20-,23+,24+,25+,26+,27+/m1/s1
InChIKeyQYXRRYWRYUFABJ-VUXQNLRASA-N
XLogP0.95
TPSA181.03 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.77
LogP ≤ 50.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze methyl (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate (CID 11456387) is methyl (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate is COC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C(C)C)[C@@H](C)OCc1ccccc1.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate?
The InChIKey is QYXRRYWRYUFABJ-VUXQNLRASA-N. The full InChI is InChI=1S/C32H49N5O8/c1-18(2)15-24(29(40)36-25(32(43)44-7)16-23-13-14-33-28(23)39)35-31(42)27(20(5)45-17-22-11-9-8-10-12-22)37-30(41)26(19(3)4)34-21(6)38/h8-12,18-20,23-27H,13-17H2,1-7H3,(H,33,39)(H,34,38)(H,35,42)(H,36,40)(H,37,41)/t20-,23+,24+,25+,26+,27+/m1/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate?
methyl (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate has a molecular weight of 631.77 g/mol, XLogP of 0.95, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate is sourced from PubChem (CID 11456387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).