(2S)-1-[2-[[(1S)-1-[[(2S)-6-amino-2-(cyclopropanecarbonylamino)hexanoyl]amino]pentyl]-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid

C23H41N4O8P — CID 54257277

IUPAC(2S)-1-[2-[[(1S)-1-[[(2S)-6-amino-2-(cyclopropanecarbonylamino)hexanoyl]amino]pentyl]-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid
SMILESCCCC[C@@H](NC(=O)[C@H](CCCCN)NC(=O)C1CC1)P(=O)(O)OC(C)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C23H41N4O8P/c1-3-4-10-19(26-21(29)17(8-5-6-13-24)25-20(28)16-11-12-16)36(33,34)35-15(2)22(30)27-14-7-9-18(27)23(31)32/h15-19H,3-14,24H2,1-2H3,(H,25,28)(H,26,29)(H,31,32)(H,33,34)/t15?,17-,18-,19-/m0/s1
InChIKeyRAYZAPZNAWQQFY-SFJQHFOJSA-N
MW532.58 g/mol
LogP1.31
Rot. Bonds16

About (2S)-1-[2-[[(1S)-1-[[(2S)-6-amino-2-(cyclopropanecarbonylamino)hexanoyl]amino]pentyl]-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-[[(1S)-1-[[(2S)-6-amino-2-(cyclopropanecarbonylamino)hexanoyl]amino]pentyl]-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 54257277) has the molecular formula C23H41N4O8P and a molecular weight of 532.58 g/mol. Its IUPAC name is (2S)-1-[2-[[(1S)-1-[[(2S)-6-amino-2-(cyclopropanecarbonylamino)hexanoyl]amino]pentyl]-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-[[(1S)-1-[[(2S)-6-amino-2-(cyclopropanecarbonylamino)hexanoyl]amino]pentyl]-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid
PubChem CID54257277
Molecular FormulaC23H41N4O8P
Molecular Weight532.58 g/mol
Exact Mass532.27
IUPAC Name(2S)-1-[2-[[(1S)-1-[[(2S)-6-amino-2-(cyclopropanecarbonylamino)hexanoyl]amino]pentyl]-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid
SMILESCCCC[C@@H](NC(=O)[C@H](CCCCN)NC(=O)C1CC1)P(=O)(O)OC(C)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C23H41N4O8P/c1-3-4-10-19(26-21(29)17(8-5-6-13-24)25-20(28)16-11-12-16)36(33,34)35-15(2)22(30)27-14-7-9-18(27)23(31)32/h15-19H,3-14,24H2,1-2H3,(H,25,28)(H,26,29)(H,31,32)(H,33,34)/t15?,17-,18-,19-/m0/s1
InChIKeyRAYZAPZNAWQQFY-SFJQHFOJSA-N
XLogP1.31
TPSA188.36 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.58
LogP ≤ 51.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[(2S)-2-[1-[[(2S)-2,6-diaminohexanoyl]amino]pentyl-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid
CID 14551312
(2S)-1-[(2S)-2-[2-[[(2S)-6-amino-2-(cyclobutanecarbonylamino)hexanoyl]amino]hexyl-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid
CID 88617880
(2S)-1-[2-[[(1S)-1-[[(2S)-2,6-diaminohexanoyl]amino]-2-phenylethyl]-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid
CID 18633131
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-(cyclobutanecarbonylamino)-6-(phenylmethoxycarbonylamino)hexanoyl]amino]hexyl]-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid
CID 54367251
(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 175769181
[(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
2-[[6-amino-2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid
CID 18297232
1-[6-amino-2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 18501636
1-[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 22656661
1-[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 18295237
(2S)-1-[(2S)-2-[(9-amino-1-ethoxy-1-oxononan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 70054474
1-[4-amino-2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 18236994

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[(1S)-1-[[(2S)-6-amino-2-(cyclopropanecarbonylamino)hexanoyl]amino]pentyl]-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-[[(1S)-1-[[(2S)-6-amino-2-(cyclopropanecarbonylamino)hexanoyl]amino]pentyl]-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid (CID 54257277) is (2S)-1-[2-[[(1S)-1-[[(2S)-6-amino-2-(cyclopropanecarbonylamino)hexanoyl]amino]pentyl]-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-[[(1S)-1-[[(2S)-6-amino-2-(cyclopropanecarbonylamino)hexanoyl]amino]pentyl]-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-[[(1S)-1-[[(2S)-6-amino-2-(cyclopropanecarbonylamino)hexanoyl]amino]pentyl]-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid is CCCC[C@@H](NC(=O)[C@H](CCCCN)NC(=O)C1CC1)P(=O)(O)OC(C)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[2-[[(1S)-1-[[(2S)-6-amino-2-(cyclopropanecarbonylamino)hexanoyl]amino]pentyl]-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is RAYZAPZNAWQQFY-SFJQHFOJSA-N. The full InChI is InChI=1S/C23H41N4O8P/c1-3-4-10-19(26-21(29)17(8-5-6-13-24)25-20(28)16-11-12-16)36(33,34)35-15(2)22(30)27-14-7-9-18(27)23(31)32/h15-19H,3-14,24H2,1-2H3,(H,25,28)(H,26,29)(H,31,32)(H,33,34)/t15?,17-,18-,19-/m0/s1.
What are the key properties of (2S)-1-[2-[[(1S)-1-[[(2S)-6-amino-2-(cyclopropanecarbonylamino)hexanoyl]amino]pentyl]-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-[[(1S)-1-[[(2S)-6-amino-2-(cyclopropanecarbonylamino)hexanoyl]amino]pentyl]-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 532.58 g/mol, XLogP of 1.31, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[(1S)-1-[[(2S)-6-amino-2-(cyclopropanecarbonylamino)hexanoyl]amino]pentyl]-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 54257277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).