[(2R)-3-[[(2S)-2-(N-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]anilino)-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid

C31H53N4O6P — CID 69249866

IUPAC[(2R)-3-[[(2S)-2-(N-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]anilino)-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid
SMILESCC(C)[C@H](N)C(=O)N[C@H](C(=O)N(c1ccccc1)[C@H](C(=O)NC[C@@H](O)CP(=O)(O)CC1CCCCC1)C(C)C)C(C)C
InChIInChI=1S/C31H53N4O6P/c1-20(2)26(32)29(37)34-27(21(3)4)31(39)35(24-15-11-8-12-16-24)28(22(5)6)30(38)33-17-25(36)19-42(40,41)18-23-13-9-7-10-14-23/h8,11-12,15-16,20-23,25-28,36H,7,9-10,13-14,17-19,32H2,1-6H3,(H,33,38)(H,34,37)(H,40,41)/t25-,26+,27+,28+/m1/s1
InChIKeyTZQQGLKUMUKACV-UNFRKHOWSA-N
MW608.76 g/mol
LogP3.50
Rot. Bonds15

About [(2R)-3-[[(2S)-2-(N-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]anilino)-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid

[(2R)-3-[[(2S)-2-(N-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]anilino)-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid (PubChem CID 69249866) has the molecular formula C31H53N4O6P and a molecular weight of 608.76 g/mol. Its IUPAC name is [(2R)-3-[[(2S)-2-(N-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]anilino)-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid.

Molecular Properties

Compound Name[(2R)-3-[[(2S)-2-(N-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]anilino)-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid
PubChem CID69249866
Molecular FormulaC31H53N4O6P
Molecular Weight608.76 g/mol
Exact Mass608.37
IUPAC Name[(2R)-3-[[(2S)-2-(N-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]anilino)-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid
SMILESCC(C)[C@H](N)C(=O)N[C@H](C(=O)N(c1ccccc1)[C@H](C(=O)NC[C@@H](O)CP(=O)(O)CC1CCCCC1)C(C)C)C(C)C
InChIInChI=1S/C31H53N4O6P/c1-20(2)26(32)29(37)34-27(21(3)4)31(39)35(24-15-11-8-12-16-24)28(22(5)6)30(38)33-17-25(36)19-42(40,41)18-23-13-9-7-10-14-23/h8,11-12,15-16,20-23,25-28,36H,7,9-10,13-14,17-19,32H2,1-6H3,(H,33,38)(H,34,37)(H,40,41)/t25-,26+,27+,28+/m1/s1
InChIKeyTZQQGLKUMUKACV-UNFRKHOWSA-N
XLogP3.50
TPSA162.06 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.76
LogP ≤ 53.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[[(2S)-2-(N-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]anilino)-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid?
The IUPAC name of [(2R)-3-[[(2S)-2-(N-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]anilino)-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid (CID 69249866) is [(2R)-3-[[(2S)-2-(N-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]anilino)-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid.
What is the SMILES notation for [(2R)-3-[[(2S)-2-(N-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]anilino)-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid?
The canonical SMILES for [(2R)-3-[[(2S)-2-(N-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]anilino)-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid is CC(C)[C@H](N)C(=O)N[C@H](C(=O)N(c1ccccc1)[C@H](C(=O)NC[C@@H](O)CP(=O)(O)CC1CCCCC1)C(C)C)C(C)C.
What is the InChIKey of [(2R)-3-[[(2S)-2-(N-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]anilino)-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid?
The InChIKey is TZQQGLKUMUKACV-UNFRKHOWSA-N. The full InChI is InChI=1S/C31H53N4O6P/c1-20(2)26(32)29(37)34-27(21(3)4)31(39)35(24-15-11-8-12-16-24)28(22(5)6)30(38)33-17-25(36)19-42(40,41)18-23-13-9-7-10-14-23/h8,11-12,15-16,20-23,25-28,36H,7,9-10,13-14,17-19,32H2,1-6H3,(H,33,38)(H,34,37)(H,40,41)/t25-,26+,27+,28+/m1/s1.
What are the key properties of [(2R)-3-[[(2S)-2-(N-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]anilino)-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid?
[(2R)-3-[[(2S)-2-(N-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]anilino)-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid has a molecular weight of 608.76 g/mol, XLogP of 3.50, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[[(2S)-2-(N-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]anilino)-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid is sourced from PubChem (CID 69249866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).