[(2S)-1-[(2R)-1-carboxy-2-methylpyrrolidin-1-ium-1-yl]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]oxy-oxo-(4-phenylbutyl)phosphanium

C30H41N2O7P+2 — CID 56627184

IUPAC[(2S)-1-[(2R)-1-carboxy-2-methylpyrrolidin-1-ium-1-yl]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]oxy-oxo-(4-phenylbutyl)phosphanium
SMILESC[C@@H]1CCC[N+]1(C(=O)O)C(=O)[C@H](CCCCNC(=O)OCc1ccccc1)O[P+](=O)CCCCc1ccccc1
InChIInChI=1S/C30H39N2O7P/c1-24-13-12-21-32(24,30(35)36)28(33)27(39-40(37)22-11-9-16-25-14-4-2-5-15-25)19-8-10-20-31-29(34)38-23-26-17-6-3-7-18-26/h2-7,14-15,17-18,24,27H,8-13,16,19-23H2,1H3/p+2/t24-,27+,32?/m1/s1
InChIKeyINPQAKCPWWFEIU-XFASPFKOSA-P
MW572.64 g/mol
LogP6.44
Rot. Bonds15

About [(2S)-1-[(2R)-1-carboxy-2-methylpyrrolidin-1-ium-1-yl]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]oxy-oxo-(4-phenylbutyl)phosphanium

[(2S)-1-[(2R)-1-carboxy-2-methylpyrrolidin-1-ium-1-yl]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]oxy-oxo-(4-phenylbutyl)phosphanium (PubChem CID 56627184) has the molecular formula C30H41N2O7P+2 and a molecular weight of 572.64 g/mol. Its IUPAC name is [(2S)-1-[(2R)-1-carboxy-2-methylpyrrolidin-1-ium-1-yl]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]oxy-oxo-(4-phenylbutyl)phosphanium.

Molecular Properties

Compound Name[(2S)-1-[(2R)-1-carboxy-2-methylpyrrolidin-1-ium-1-yl]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]oxy-oxo-(4-phenylbutyl)phosphanium
PubChem CID56627184
Molecular FormulaC30H41N2O7P+2
Molecular Weight572.64 g/mol
Exact Mass572.26
IUPAC Name[(2S)-1-[(2R)-1-carboxy-2-methylpyrrolidin-1-ium-1-yl]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]oxy-oxo-(4-phenylbutyl)phosphanium
SMILESC[C@@H]1CCC[N+]1(C(=O)O)C(=O)[C@H](CCCCNC(=O)OCc1ccccc1)O[P+](=O)CCCCc1ccccc1
InChIInChI=1S/C30H39N2O7P/c1-24-13-12-21-32(24,30(35)36)28(33)27(39-40(37)22-11-9-16-25-14-4-2-5-15-25)19-8-10-20-31-29(34)38-23-26-17-6-3-7-18-26/h2-7,14-15,17-18,24,27H,8-13,16,19-23H2,1H3/p+2/t24-,27+,32?/m1/s1
InChIKeyINPQAKCPWWFEIU-XFASPFKOSA-P
XLogP6.44
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.64
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-[2-[hydroxy-[(1S)-1-(phenylmethoxycarbonylamino)pentyl]phosphoryl]oxy-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57228912
[1-carboxy-5-(phenylmethoxycarbonylamino)pentoxy]-oxo-phenylmethoxyphosphanium
CID 90765384
(1S)-1-[6-amino-2-[4-(4-fluorophenyl)butyl-hydroxyphosphoryl]oxyhexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 56622198
benzyl N-(6-methylheptyl)carbamate
CID 59918495
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
bis(2-amino-6-(phenylmethoxycarbonylamino)hexanoic acid);copper
CID 10579765
(2S)-2-amino-7-(phenylmethoxycarbonylamino)heptanoic acid
CID 23561663
benzyl (2R)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate;hydrochloride
CID 70414486
[(2S)-1-[(2S)-2-carboxypyrrolidin-1-yl]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]oxy-(1,3-diphenylpropoxy)-oxophosphanium
CID 70364489
(2R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]-6-(2-hydroxyethylamino)hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57316522
benzyl (2R)-2-amino-5-(phenylmethoxycarbonylamino)pentanoate
CID 14808146

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2R)-1-carboxy-2-methylpyrrolidin-1-ium-1-yl]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]oxy-oxo-(4-phenylbutyl)phosphanium?
The IUPAC name of [(2S)-1-[(2R)-1-carboxy-2-methylpyrrolidin-1-ium-1-yl]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]oxy-oxo-(4-phenylbutyl)phosphanium (CID 56627184) is [(2S)-1-[(2R)-1-carboxy-2-methylpyrrolidin-1-ium-1-yl]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]oxy-oxo-(4-phenylbutyl)phosphanium.
What is the SMILES notation for [(2S)-1-[(2R)-1-carboxy-2-methylpyrrolidin-1-ium-1-yl]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]oxy-oxo-(4-phenylbutyl)phosphanium?
The canonical SMILES for [(2S)-1-[(2R)-1-carboxy-2-methylpyrrolidin-1-ium-1-yl]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]oxy-oxo-(4-phenylbutyl)phosphanium is C[C@@H]1CCC[N+]1(C(=O)O)C(=O)[C@H](CCCCNC(=O)OCc1ccccc1)O[P+](=O)CCCCc1ccccc1.
What is the InChIKey of [(2S)-1-[(2R)-1-carboxy-2-methylpyrrolidin-1-ium-1-yl]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]oxy-oxo-(4-phenylbutyl)phosphanium?
The InChIKey is INPQAKCPWWFEIU-XFASPFKOSA-P. The full InChI is InChI=1S/C30H39N2O7P/c1-24-13-12-21-32(24,30(35)36)28(33)27(39-40(37)22-11-9-16-25-14-4-2-5-15-25)19-8-10-20-31-29(34)38-23-26-17-6-3-7-18-26/h2-7,14-15,17-18,24,27H,8-13,16,19-23H2,1H3/p+2/t24-,27+,32?/m1/s1.
What are the key properties of [(2S)-1-[(2R)-1-carboxy-2-methylpyrrolidin-1-ium-1-yl]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]oxy-oxo-(4-phenylbutyl)phosphanium?
[(2S)-1-[(2R)-1-carboxy-2-methylpyrrolidin-1-ium-1-yl]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]oxy-oxo-(4-phenylbutyl)phosphanium has a molecular weight of 572.64 g/mol, XLogP of 6.44, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2R)-1-carboxy-2-methylpyrrolidin-1-ium-1-yl]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]oxy-oxo-(4-phenylbutyl)phosphanium is sourced from PubChem (CID 56627184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).