(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoic acid

C27H40N5O11P — CID 11541933

IUPAC(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoic acid
SMILESCC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C27H40N5O11P/c1-15(2)13-21(26(37)32-12-4-5-22(32)25(36)30-19(27(38)39)10-11-23(28)34)31-24(35)20(29-16(3)33)14-17-6-8-18(9-7-17)43-44(40,41)42/h6-9,15,19-22H,4-5,10-14H2,1-3H3,(H2,28,34)(H,29,33)(H,30,36)(H,31,35)(H,38,39)(H2,40,41,42)/t19-,20-,21-,22-/m0/s1
InChIKeyGNYZDNUHIGTHFE-CMOCDZPBSA-N
MW641.62 g/mol
LogP-0.44
Rot. Bonds16

About (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoic acid

(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoic acid (PubChem CID 11541933) has the molecular formula C27H40N5O11P and a molecular weight of 641.62 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoic acid
PubChem CID11541933
Molecular FormulaC27H40N5O11P
Molecular Weight641.62 g/mol
Exact Mass641.25
IUPAC Name(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoic acid
SMILESCC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C27H40N5O11P/c1-15(2)13-21(26(37)32-12-4-5-22(32)25(36)30-19(27(38)39)10-11-23(28)34)31-24(35)20(29-16(3)33)14-17-6-8-18(9-7-17)43-44(40,41)42/h6-9,15,19-22H,4-5,10-14H2,1-3H3,(H2,28,34)(H,29,33)(H,30,36)(H,31,35)(H,38,39)(H2,40,41,42)/t19-,20-,21-,22-/m0/s1
InChIKeyGNYZDNUHIGTHFE-CMOCDZPBSA-N
XLogP-0.44
TPSA254.76 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.62
LogP ≤ 5-0.44
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoic acid (CID 11541933) is (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoic acid is CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoic acid?
The InChIKey is GNYZDNUHIGTHFE-CMOCDZPBSA-N. The full InChI is InChI=1S/C27H40N5O11P/c1-15(2)13-21(26(37)32-12-4-5-22(32)25(36)30-19(27(38)39)10-11-23(28)34)31-24(35)20(29-16(3)33)14-17-6-8-18(9-7-17)43-44(40,41)42/h6-9,15,19-22H,4-5,10-14H2,1-3H3,(H2,28,34)(H,29,33)(H,30,36)(H,31,35)(H,38,39)(H2,40,41,42)/t19-,20-,21-,22-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoic acid?
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoic acid has a molecular weight of 641.62 g/mol, XLogP of -0.44, 16 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoic acid is sourced from PubChem (CID 11541933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).