[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-5-[3-(4-isocyanophenoxy)-2,5-dioxopyrrol-1-yl]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl 2-tritiopropanoate

C36H41N5O9 — CID 160608121

IUPAC[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-5-[3-(4-isocyanophenoxy)-2,5-dioxopyrrol-1-yl]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl 2-tritiopropanoate
SMILES[3H]C(C)C(=O)OCc1ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CN2C(=O)C=C(Oc3ccc([N+]#[C-])cc3)C2=O)C(C)C)cc1
InChIInChI=1S/C36H41N5O9/c1-5-33(45)49-21-24-10-8-23(9-11-24)17-30(43)29(7-6-16-39-36(37)48)40-34(46)28(22(2)3)18-26(42)20-41-32(44)19-31(35(41)47)50-27-14-12-25(38-4)13-15-27/h8-15,19,22,28-29H,5-7,16-18,20-21H2,1-3H3,(H,40,46)(H3,37,39,48)/t28-,29-/m0/s1/i5T/t5?,28-,29-
InChIKeyRFDNBYBTNLNVQQ-XBFVLDASSA-N
MW689.76 g/mol
LogP3.30
Rot. Bonds19

About [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-5-[3-(4-isocyanophenoxy)-2,5-dioxopyrrol-1-yl]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl 2-tritiopropanoate

[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-5-[3-(4-isocyanophenoxy)-2,5-dioxopyrrol-1-yl]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl 2-tritiopropanoate (PubChem CID 160608121) has the molecular formula C36H41N5O9 and a molecular weight of 689.76 g/mol. Its IUPAC name is [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-5-[3-(4-isocyanophenoxy)-2,5-dioxopyrrol-1-yl]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl 2-tritiopropanoate.

Molecular Properties

Compound Name[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-5-[3-(4-isocyanophenoxy)-2,5-dioxopyrrol-1-yl]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl 2-tritiopropanoate
PubChem CID160608121
Molecular FormulaC36H41N5O9
Molecular Weight689.76 g/mol
Exact Mass689.30
IUPAC Name[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-5-[3-(4-isocyanophenoxy)-2,5-dioxopyrrol-1-yl]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl 2-tritiopropanoate
SMILES[3H]C(C)C(=O)OCc1ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CN2C(=O)C=C(Oc3ccc([N+]#[C-])cc3)C2=O)C(C)C)cc1
InChIInChI=1S/C36H41N5O9/c1-5-33(45)49-21-24-10-8-23(9-11-24)17-30(43)29(7-6-16-39-36(37)48)40-34(46)28(22(2)3)18-26(42)20-41-32(44)19-31(35(41)47)50-27-14-12-25(38-4)13-15-27/h8-15,19,22,28-29H,5-7,16-18,20-21H2,1-3H3,(H,40,46)(H3,37,39,48)/t28-,29-/m0/s1/i5T/t5?,28-,29-
InChIKeyRFDNBYBTNLNVQQ-XBFVLDASSA-N
XLogP3.30
TPSA195.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500689.76
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[4-[(3S)-3-[[(2S)-5-(3,4-dibromo-2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl 2-tritiopropanoate
CID 158703153
[4-[(3S)-6-(carbamoylamino)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-ylhexanoyl]amino]hexyl]phenyl]methyl deuterioformate
CID 148717056
[4-[(3R)-6-(carbamoylamino)-2-oxo-3-[[(2R)-2-propan-2-ylpentanoyl]amino]hexyl]phenyl]methyl acetate
CID 161120355
[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl 2,2-dimethylpropanoate
CID 158690789
[4-[6-(carbamoylamino)-3-[[(2S)-4,4-dimethyl-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl 2,2-dimethylpropanoate
CID 158134626
tert-butyl (3S)-3-[[(3S)-6-(carbamoylamino)-1-[4-(isothiocyanatomethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate
CID 159513743
2-[[(2S,4S)-1-[(4S)-4-[[(3S)-6-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-5-methyl-2-oxohexyl]-4-(2,5-dioxopyrrol-1-yl)-5-oxopyrrolidin-2-yl]methoxy]ethanesulfonic acid
CID 158155646
9H-fluoren-9-ylmethyl (3S)-3-[[(3S)-6-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate
CID 140783783
(2S)-N-[(3S)-6-(carbamoylamino)-1-(4-methylphenyl)-2-oxohexan-3-yl]-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-2-propan-2-ylpentanamide
CID 58069441
[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-2-oxohexyl]phenyl]methyl (4-nitrophenyl) carbonate
CID 157273647
2-[2-[[(5S)-5-[[(3S)-6-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-6-methyl-3-oxoheptyl]-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethanesulfonic acid;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[(3S)-3-[[(2S)-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl 2,2-dimethylpropanoate
CID 162060842
[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxohexyl]phenyl]methyl (4-nitrophenyl) carbonate
CID 157146605

Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-5-[3-(4-isocyanophenoxy)-2,5-dioxopyrrol-1-yl]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl 2-tritiopropanoate?
The IUPAC name of [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-5-[3-(4-isocyanophenoxy)-2,5-dioxopyrrol-1-yl]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl 2-tritiopropanoate (CID 160608121) is [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-5-[3-(4-isocyanophenoxy)-2,5-dioxopyrrol-1-yl]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl 2-tritiopropanoate.
What is the SMILES notation for [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-5-[3-(4-isocyanophenoxy)-2,5-dioxopyrrol-1-yl]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl 2-tritiopropanoate?
The canonical SMILES for [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-5-[3-(4-isocyanophenoxy)-2,5-dioxopyrrol-1-yl]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl 2-tritiopropanoate is [3H]C(C)C(=O)OCc1ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CN2C(=O)C=C(Oc3ccc([N+]#[C-])cc3)C2=O)C(C)C)cc1.
What is the InChIKey of [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-5-[3-(4-isocyanophenoxy)-2,5-dioxopyrrol-1-yl]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl 2-tritiopropanoate?
The InChIKey is RFDNBYBTNLNVQQ-XBFVLDASSA-N. The full InChI is InChI=1S/C36H41N5O9/c1-5-33(45)49-21-24-10-8-23(9-11-24)17-30(43)29(7-6-16-39-36(37)48)40-34(46)28(22(2)3)18-26(42)20-41-32(44)19-31(35(41)47)50-27-14-12-25(38-4)13-15-27/h8-15,19,22,28-29H,5-7,16-18,20-21H2,1-3H3,(H,40,46)(H3,37,39,48)/t28-,29-/m0/s1/i5T/t5?,28-,29-.
What are the key properties of [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-5-[3-(4-isocyanophenoxy)-2,5-dioxopyrrol-1-yl]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl 2-tritiopropanoate?
[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-5-[3-(4-isocyanophenoxy)-2,5-dioxopyrrol-1-yl]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl 2-tritiopropanoate has a molecular weight of 689.76 g/mol, XLogP of 3.30, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-5-[3-(4-isocyanophenoxy)-2,5-dioxopyrrol-1-yl]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl 2-tritiopropanoate is sourced from PubChem (CID 160608121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).