bis[[[(2S)-2-[(4-bromophenyl)carbamoylamino]pentanoyl]amino]methoxy]-oxophosphanium

C26H34Br2N6O7P+ — CID 90387201

IUPACbis[[[(2S)-2-[(4-bromophenyl)carbamoylamino]pentanoyl]amino]methoxy]-oxophosphanium
SMILESCCC[C@H](NC(=O)Nc1ccc(Br)cc1)C(=O)NCO[P+](=O)OCNC(=O)[C@H](CCC)NC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C26H33Br2N6O7P/c1-3-5-21(33-25(37)31-19-11-7-17(27)8-12-19)23(35)29-15-40-42(39)41-16-30-24(36)22(6-4-2)34-26(38)32-20-13-9-18(28)10-14-20/h7-14,21-22H,3-6,15-16H2,1-2H3,(H5-,29,30,31,32,33,34,35,36,37,38)/p+1/t21-,22-/m0/s1
InChIKeyXIPWUOYODMODIV-VXKWHMMOSA-O
MW733.37 g/mol
LogP5.33
Rot. Bonds16

About bis[[[(2S)-2-[(4-bromophenyl)carbamoylamino]pentanoyl]amino]methoxy]-oxophosphanium

bis[[[(2S)-2-[(4-bromophenyl)carbamoylamino]pentanoyl]amino]methoxy]-oxophosphanium (PubChem CID 90387201) has the molecular formula C26H34Br2N6O7P+ and a molecular weight of 733.37 g/mol. Its IUPAC name is bis[[[(2S)-2-[(4-bromophenyl)carbamoylamino]pentanoyl]amino]methoxy]-oxophosphanium.

Molecular Properties

Compound Namebis[[[(2S)-2-[(4-bromophenyl)carbamoylamino]pentanoyl]amino]methoxy]-oxophosphanium
PubChem CID90387201
Molecular FormulaC26H34Br2N6O7P+
Molecular Weight733.37 g/mol
Exact Mass731.06
IUPAC Namebis[[[(2S)-2-[(4-bromophenyl)carbamoylamino]pentanoyl]amino]methoxy]-oxophosphanium
SMILESCCC[C@H](NC(=O)Nc1ccc(Br)cc1)C(=O)NCO[P+](=O)OCNC(=O)[C@H](CCC)NC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C26H33Br2N6O7P/c1-3-5-21(33-25(37)31-19-11-7-17(27)8-12-19)23(35)29-15-40-42(39)41-16-30-24(36)22(6-4-2)34-26(38)32-20-13-9-18(28)10-14-20/h7-14,21-22H,3-6,15-16H2,1-2H3,(H5-,29,30,31,32,33,34,35,36,37,38)/p+1/t21-,22-/m0/s1
InChIKeyXIPWUOYODMODIV-VXKWHMMOSA-O
XLogP5.33
TPSA175.99 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500733.37
LogP ≤ 55.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-bromophenyl)carbamoylamino]-N-methylpentanamide
CID 90387021
(2S)-2-[(4-bromophenyl)carbamoylamino]-N-(diethoxyphosphorylmethyl)pentanamide
CID 71811754
2-[(4-bromophenyl)carbamoylamino]-N-[di(propan-2-yloxy)phosphorylmethyl]pentanamide
CID 123596637
1-(4-bromophenyl)-3-[(4S)-5,8-dioxononan-4-yl]urea
CID 159464677
(2S)-N-(1-amino-1-oxopentan-2-yl)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanamide
CID 71525827
(2S)-2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]pentanoic acid
CID 126520434
(2S)-2-[(4-bromophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107825877
2-[[4-(difluoromethoxy)phenyl]carbamoylamino]pentanoic acid
CID 61194078
[[2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]methyl-propan-2-yloxyphosphinic acid
CID 123948358
(2S)-2-[(4-bromophenyl)carbamoylamino]-N-[2-(dimethylamino)-2-oxoethyl]-4-methylpentanamide
CID 71525640
1-(4-bromophenyl)-3-propan-2-ylurea
CID 3403454
(2R)-2-amino-N-(4-bromophenyl)pentanamide
CID 103793741

Frequently Asked Questions

What is the IUPAC name of bis[[[(2S)-2-[(4-bromophenyl)carbamoylamino]pentanoyl]amino]methoxy]-oxophosphanium?
The IUPAC name of bis[[[(2S)-2-[(4-bromophenyl)carbamoylamino]pentanoyl]amino]methoxy]-oxophosphanium (CID 90387201) is bis[[[(2S)-2-[(4-bromophenyl)carbamoylamino]pentanoyl]amino]methoxy]-oxophosphanium.
What is the SMILES notation for bis[[[(2S)-2-[(4-bromophenyl)carbamoylamino]pentanoyl]amino]methoxy]-oxophosphanium?
The canonical SMILES for bis[[[(2S)-2-[(4-bromophenyl)carbamoylamino]pentanoyl]amino]methoxy]-oxophosphanium is CCC[C@H](NC(=O)Nc1ccc(Br)cc1)C(=O)NCO[P+](=O)OCNC(=O)[C@H](CCC)NC(=O)Nc1ccc(Br)cc1.
What is the InChIKey of bis[[[(2S)-2-[(4-bromophenyl)carbamoylamino]pentanoyl]amino]methoxy]-oxophosphanium?
The InChIKey is XIPWUOYODMODIV-VXKWHMMOSA-O. The full InChI is InChI=1S/C26H33Br2N6O7P/c1-3-5-21(33-25(37)31-19-11-7-17(27)8-12-19)23(35)29-15-40-42(39)41-16-30-24(36)22(6-4-2)34-26(38)32-20-13-9-18(28)10-14-20/h7-14,21-22H,3-6,15-16H2,1-2H3,(H5-,29,30,31,32,33,34,35,36,37,38)/p+1/t21-,22-/m0/s1.
What are the key properties of bis[[[(2S)-2-[(4-bromophenyl)carbamoylamino]pentanoyl]amino]methoxy]-oxophosphanium?
bis[[[(2S)-2-[(4-bromophenyl)carbamoylamino]pentanoyl]amino]methoxy]-oxophosphanium has a molecular weight of 733.37 g/mol, XLogP of 5.33, 16 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[[(2S)-2-[(4-bromophenyl)carbamoylamino]pentanoyl]amino]methoxy]-oxophosphanium is sourced from PubChem (CID 90387201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).