[(1S)-1-[[(2S)-6-amino-2-(cyclobutanecarbonylamino)hexanoyl]amino]-2-phenylethoxy]-[1-[(2S)-2-carboxypyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-oxophosphanium

C27H40N4O8P+ — CID 70441517

IUPAC[(1S)-1-[[(2S)-6-amino-2-(cyclobutanecarbonylamino)hexanoyl]amino]-2-phenylethoxy]-[1-[(2S)-2-carboxypyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-oxophosphanium
SMILESCC(O[P+](=O)O[C@@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)C1CCC1)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C27H39N4O8P/c1-18(26(34)31-16-8-14-22(31)27(35)36)38-40(37)39-23(17-19-9-3-2-4-10-19)30-25(33)21(13-5-6-15-28)29-24(32)20-11-7-12-20/h2-4,9-10,18,20-23H,5-8,11-17,28H2,1H3,(H2-,29,30,32,33,35,36)/p+1/t18?,21-,22-,23-/m0/s1
InChIKeySPMZPRILACPXRM-VPEKBSMISA-O
MW579.61 g/mol
LogP2.24
Rot. Bonds16

About [(1S)-1-[[(2S)-6-amino-2-(cyclobutanecarbonylamino)hexanoyl]amino]-2-phenylethoxy]-[1-[(2S)-2-carboxypyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-oxophosphanium

[(1S)-1-[[(2S)-6-amino-2-(cyclobutanecarbonylamino)hexanoyl]amino]-2-phenylethoxy]-[1-[(2S)-2-carboxypyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-oxophosphanium (PubChem CID 70441517) has the molecular formula C27H40N4O8P+ and a molecular weight of 579.61 g/mol. Its IUPAC name is [(1S)-1-[[(2S)-6-amino-2-(cyclobutanecarbonylamino)hexanoyl]amino]-2-phenylethoxy]-[1-[(2S)-2-carboxypyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-oxophosphanium.

Molecular Properties

Compound Name[(1S)-1-[[(2S)-6-amino-2-(cyclobutanecarbonylamino)hexanoyl]amino]-2-phenylethoxy]-[1-[(2S)-2-carboxypyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-oxophosphanium
PubChem CID70441517
Molecular FormulaC27H40N4O8P+
Molecular Weight579.61 g/mol
Exact Mass579.26
IUPAC Name[(1S)-1-[[(2S)-6-amino-2-(cyclobutanecarbonylamino)hexanoyl]amino]-2-phenylethoxy]-[1-[(2S)-2-carboxypyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-oxophosphanium
SMILESCC(O[P+](=O)O[C@@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)C1CCC1)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C27H39N4O8P/c1-18(26(34)31-16-8-14-22(31)27(35)36)38-40(37)39-23(17-19-9-3-2-4-10-19)30-25(33)21(13-5-6-15-28)29-24(32)20-11-7-12-20/h2-4,9-10,18,20-23H,5-8,11-17,28H2,1H3,(H2-,29,30,32,33,35,36)/p+1/t18?,21-,22-,23-/m0/s1
InChIKeySPMZPRILACPXRM-VPEKBSMISA-O
XLogP2.24
TPSA177.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.61
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[(2S)-2-[2-[[(2S)-6-amino-2-(cyclobutanecarbonylamino)hexanoyl]amino]hexyl-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid
CID 88617880
1-[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18299015
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-(cyclobutanecarbonylamino)-6-(phenylmethoxycarbonylamino)hexanoyl]amino]hexyl]-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid
CID 54367251
1-[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18306538
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 24860668
1-[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18222566
1-[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 18307843
1-[6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 13389797
1-[6-amino-2-(4-phenylbutan-2-ylamino)hexanoyl]pyrrolidine-2-carboxylic acid;methanol
CID 143094632
[6-amino-1-[(2S)-2-carboxypyrrolidin-1-yl]-1-oxohexan-2-yl]oxy-[(1S)-1-hydroxy-2-phenylethyl]-oxophosphanium
CID 70364497
(2S)-1-[(2S)-6-amino-2-[[(3S)-3-benzamido-2-hydroxy-4-phenylbutyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 131714199
(2S)-1-[2-[[(1S)-1-[[(2S)-6-amino-2-(cyclopropanecarbonylamino)hexanoyl]amino]pentyl]-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid
CID 54257277

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[[(2S)-6-amino-2-(cyclobutanecarbonylamino)hexanoyl]amino]-2-phenylethoxy]-[1-[(2S)-2-carboxypyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-oxophosphanium?
The IUPAC name of [(1S)-1-[[(2S)-6-amino-2-(cyclobutanecarbonylamino)hexanoyl]amino]-2-phenylethoxy]-[1-[(2S)-2-carboxypyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-oxophosphanium (CID 70441517) is [(1S)-1-[[(2S)-6-amino-2-(cyclobutanecarbonylamino)hexanoyl]amino]-2-phenylethoxy]-[1-[(2S)-2-carboxypyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-oxophosphanium.
What is the SMILES notation for [(1S)-1-[[(2S)-6-amino-2-(cyclobutanecarbonylamino)hexanoyl]amino]-2-phenylethoxy]-[1-[(2S)-2-carboxypyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-oxophosphanium?
The canonical SMILES for [(1S)-1-[[(2S)-6-amino-2-(cyclobutanecarbonylamino)hexanoyl]amino]-2-phenylethoxy]-[1-[(2S)-2-carboxypyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-oxophosphanium is CC(O[P+](=O)O[C@@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)C1CCC1)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of [(1S)-1-[[(2S)-6-amino-2-(cyclobutanecarbonylamino)hexanoyl]amino]-2-phenylethoxy]-[1-[(2S)-2-carboxypyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-oxophosphanium?
The InChIKey is SPMZPRILACPXRM-VPEKBSMISA-O. The full InChI is InChI=1S/C27H39N4O8P/c1-18(26(34)31-16-8-14-22(31)27(35)36)38-40(37)39-23(17-19-9-3-2-4-10-19)30-25(33)21(13-5-6-15-28)29-24(32)20-11-7-12-20/h2-4,9-10,18,20-23H,5-8,11-17,28H2,1H3,(H2-,29,30,32,33,35,36)/p+1/t18?,21-,22-,23-/m0/s1.
What are the key properties of [(1S)-1-[[(2S)-6-amino-2-(cyclobutanecarbonylamino)hexanoyl]amino]-2-phenylethoxy]-[1-[(2S)-2-carboxypyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-oxophosphanium?
[(1S)-1-[[(2S)-6-amino-2-(cyclobutanecarbonylamino)hexanoyl]amino]-2-phenylethoxy]-[1-[(2S)-2-carboxypyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-oxophosphanium has a molecular weight of 579.61 g/mol, XLogP of 2.24, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[[(2S)-6-amino-2-(cyclobutanecarbonylamino)hexanoyl]amino]-2-phenylethoxy]-[1-[(2S)-2-carboxypyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-oxophosphanium is sourced from PubChem (CID 70441517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).