(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid

C32H46N5O17P — CID 42628614

IUPAC(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C32H46N5O17P/c1-4-16(2)27(31(48)36-22(32(49)50)11-14-26(43)44)37-29(46)21(10-13-25(41)42)34-28(45)20(9-12-24(39)40)35-30(47)23(33-17(3)38)15-18-5-7-19(8-6-18)54-55(51,52)53/h5-8,16,20-23,27H,4,9-15H2,1-3H3,(H,33,38)(H,34,45)(H,35,47)(H,36,48)(H,37,46)(H,39,40)(H,41,42)(H,43,44)(H,49,50)(H2,51,52,53)/t16-,20-,21-,22-,23-,27-/m0/s1
InChIKeyQQEKQSBIEKQXQS-PSCZMIBCSA-N
MW803.71 g/mol
LogP-1.13
Rot. Bonds25

About (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid

(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid (PubChem CID 42628614) has the molecular formula C32H46N5O17P and a molecular weight of 803.71 g/mol. Its IUPAC name is (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid
PubChem CID42628614
Molecular FormulaC32H46N5O17P
Molecular Weight803.71 g/mol
Exact Mass803.26
IUPAC Name(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C32H46N5O17P/c1-4-16(2)27(31(48)36-22(32(49)50)11-14-26(43)44)37-29(46)21(10-13-25(41)42)34-28(45)20(9-12-24(39)40)35-30(47)23(33-17(3)38)15-18-5-7-19(8-6-18)54-55(51,52)53/h5-8,16,20-23,27H,4,9-15H2,1-3H3,(H,33,38)(H,34,45)(H,35,47)(H,36,48)(H,37,46)(H,39,40)(H,41,42)(H,43,44)(H,49,50)(H2,51,52,53)/t16-,20-,21-,22-,23-,27-/m0/s1
InChIKeyQQEKQSBIEKQXQS-PSCZMIBCSA-N
XLogP-1.13
TPSA361.46 Ų
H-Bond Donors11
H-Bond Acceptors11
Rotatable Bonds25
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500803.71
LogP ≤ 5-1.13
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid (CID 42628614) is (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid?
The InChIKey is QQEKQSBIEKQXQS-PSCZMIBCSA-N. The full InChI is InChI=1S/C32H46N5O17P/c1-4-16(2)27(31(48)36-22(32(49)50)11-14-26(43)44)37-29(46)21(10-13-25(41)42)34-28(45)20(9-12-24(39)40)35-30(47)23(33-17(3)38)15-18-5-7-19(8-6-18)54-55(51,52)53/h5-8,16,20-23,27H,4,9-15H2,1-3H3,(H,33,38)(H,34,45)(H,35,47)(H,36,48)(H,37,46)(H,39,40)(H,41,42)(H,43,44)(H,49,50)(H2,51,52,53)/t16-,20-,21-,22-,23-,27-/m0/s1.
What are the key properties of (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid?
(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid has a molecular weight of 803.71 g/mol, XLogP of -1.13, 25 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid is sourced from PubChem (CID 42628614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).