(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[hex-5-ynoxy(hydroxy)phosphinothioyl]oxymethyl]phenyl]-5-[6-[hydroxy(methoxy)phosphinothioyl]oxyhexanoylamino]-6-methyl-4-oxoheptanamide

C32H52N4O10P2S2 — CID 159188697

IUPAC(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[hex-5-ynoxy(hydroxy)phosphinothioyl]oxymethyl]phenyl]-5-[6-[hydroxy(methoxy)phosphinothioyl]oxyhexanoylamino]-6-methyl-4-oxoheptanamide
SMILESC#CCCCCOP(O)(=S)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCOP(O)(=S)OC)C(C)C)cc1
InChIInChI=1S/C32H52N4O10P2S2/c1-5-6-7-10-21-45-48(42,50)46-23-25-15-17-27(18-16-25)35-31(39)26(13-12-19-34-32(33)40)22-28(37)30(24(2)3)36-29(38)14-9-8-11-20-44-47(41,49)43-4/h1,15-18,24,26,30H,6-14,19-23H2,2-4H3,(H,35,39)(H,36,38)(H,41,49)(H,42,50)(H3,33,34,40)/t26-,30+,47?,48?/m1/s1
InChIKeyXWBNBIBIOSCBGM-BISZJGIZSA-N
MW778.87 g/mol
LogP4.78
Rot. Bonds27

About (2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[hex-5-ynoxy(hydroxy)phosphinothioyl]oxymethyl]phenyl]-5-[6-[hydroxy(methoxy)phosphinothioyl]oxyhexanoylamino]-6-methyl-4-oxoheptanamide

(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[hex-5-ynoxy(hydroxy)phosphinothioyl]oxymethyl]phenyl]-5-[6-[hydroxy(methoxy)phosphinothioyl]oxyhexanoylamino]-6-methyl-4-oxoheptanamide (PubChem CID 159188697) has the molecular formula C32H52N4O10P2S2 and a molecular weight of 778.87 g/mol. Its IUPAC name is (2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[hex-5-ynoxy(hydroxy)phosphinothioyl]oxymethyl]phenyl]-5-[6-[hydroxy(methoxy)phosphinothioyl]oxyhexanoylamino]-6-methyl-4-oxoheptanamide.

Molecular Properties

Compound Name(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[hex-5-ynoxy(hydroxy)phosphinothioyl]oxymethyl]phenyl]-5-[6-[hydroxy(methoxy)phosphinothioyl]oxyhexanoylamino]-6-methyl-4-oxoheptanamide
PubChem CID159188697
Molecular FormulaC32H52N4O10P2S2
Molecular Weight778.87 g/mol
Exact Mass778.26
IUPAC Name(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[hex-5-ynoxy(hydroxy)phosphinothioyl]oxymethyl]phenyl]-5-[6-[hydroxy(methoxy)phosphinothioyl]oxyhexanoylamino]-6-methyl-4-oxoheptanamide
SMILESC#CCCCCOP(O)(=S)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCOP(O)(=S)OC)C(C)C)cc1
InChIInChI=1S/C32H52N4O10P2S2/c1-5-6-7-10-21-45-48(42,50)46-23-25-15-17-27(18-16-25)35-31(39)26(13-12-19-34-32(33)40)22-28(37)30(24(2)3)36-29(38)14-9-8-11-20-44-47(41,49)43-4/h1,15-18,24,26,30H,6-14,19-23H2,2-4H3,(H,35,39)(H,36,38)(H,41,49)(H,42,50)(H3,33,34,40)/t26-,30+,47?,48?/m1/s1
InChIKeyXWBNBIBIOSCBGM-BISZJGIZSA-N
XLogP4.78
TPSA207.77 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds27
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.87
LogP ≤ 54.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(heptanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 157248877
[4-[[(2S,5R)-5-[6-[(2-bromoacetyl)amino]hexanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 157441864
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(7,7-dimethyloctanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(4,4-dimethylpentyl)carbamate
CID 158907130
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-(6-oxoheptanoylamino)heptanoyl]amino]phenyl]methyl deuterioformate
CID 147154379
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 148808289
(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-(7-methyloctanoylamino)-4-oxo-N-[4-(3-oxopropyl)phenyl]heptanamide
CID 157065285
[4-[[(5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 147230576
[4-[[2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-methylcarbamate
CID 158907315
[4-[[(2R)-5-[(5-amino-4-oxopentanoyl)amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-methylcarbamate
CID 161364493
(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-(chloromethyl)phenyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanamide
CID 157324829
(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-(hydroxymethyl)phenyl]-6-methyl-4-oxo-5-[3-(2-propoxyethoxy)propanoylamino]heptanamide
CID 163777582
[4-[[2-[3-(carbamoylamino)propyl]-5-(2,2-dimethylpropanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 164947160

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[hex-5-ynoxy(hydroxy)phosphinothioyl]oxymethyl]phenyl]-5-[6-[hydroxy(methoxy)phosphinothioyl]oxyhexanoylamino]-6-methyl-4-oxoheptanamide?
The IUPAC name of (2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[hex-5-ynoxy(hydroxy)phosphinothioyl]oxymethyl]phenyl]-5-[6-[hydroxy(methoxy)phosphinothioyl]oxyhexanoylamino]-6-methyl-4-oxoheptanamide (CID 159188697) is (2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[hex-5-ynoxy(hydroxy)phosphinothioyl]oxymethyl]phenyl]-5-[6-[hydroxy(methoxy)phosphinothioyl]oxyhexanoylamino]-6-methyl-4-oxoheptanamide.
What is the SMILES notation for (2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[hex-5-ynoxy(hydroxy)phosphinothioyl]oxymethyl]phenyl]-5-[6-[hydroxy(methoxy)phosphinothioyl]oxyhexanoylamino]-6-methyl-4-oxoheptanamide?
The canonical SMILES for (2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[hex-5-ynoxy(hydroxy)phosphinothioyl]oxymethyl]phenyl]-5-[6-[hydroxy(methoxy)phosphinothioyl]oxyhexanoylamino]-6-methyl-4-oxoheptanamide is C#CCCCCOP(O)(=S)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCOP(O)(=S)OC)C(C)C)cc1.
What is the InChIKey of (2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[hex-5-ynoxy(hydroxy)phosphinothioyl]oxymethyl]phenyl]-5-[6-[hydroxy(methoxy)phosphinothioyl]oxyhexanoylamino]-6-methyl-4-oxoheptanamide?
The InChIKey is XWBNBIBIOSCBGM-BISZJGIZSA-N. The full InChI is InChI=1S/C32H52N4O10P2S2/c1-5-6-7-10-21-45-48(42,50)46-23-25-15-17-27(18-16-25)35-31(39)26(13-12-19-34-32(33)40)22-28(37)30(24(2)3)36-29(38)14-9-8-11-20-44-47(41,49)43-4/h1,15-18,24,26,30H,6-14,19-23H2,2-4H3,(H,35,39)(H,36,38)(H,41,49)(H,42,50)(H3,33,34,40)/t26-,30+,47?,48?/m1/s1.
What are the key properties of (2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[hex-5-ynoxy(hydroxy)phosphinothioyl]oxymethyl]phenyl]-5-[6-[hydroxy(methoxy)phosphinothioyl]oxyhexanoylamino]-6-methyl-4-oxoheptanamide?
(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[hex-5-ynoxy(hydroxy)phosphinothioyl]oxymethyl]phenyl]-5-[6-[hydroxy(methoxy)phosphinothioyl]oxyhexanoylamino]-6-methyl-4-oxoheptanamide has a molecular weight of 778.87 g/mol, XLogP of 4.78, 27 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[hex-5-ynoxy(hydroxy)phosphinothioyl]oxymethyl]phenyl]-5-[6-[hydroxy(methoxy)phosphinothioyl]oxyhexanoylamino]-6-methyl-4-oxoheptanamide is sourced from PubChem (CID 159188697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).