benzyl N-[(2S,3S)-1-[[(2S)-1-[(3-diazo-2-oxopropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate

C22H31N5O5 — CID 135479975

IUPACbenzyl N-[(2S,3S)-1-[[(2S)-1-[(3-diazo-2-oxopropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)NCC(=O)C=[N+]=[N-])C(C)C
InChIInChI=1S/C22H31N5O5/c1-5-15(4)19(27-22(31)32-13-16-9-7-6-8-10-16)21(30)26-18(14(2)3)20(29)24-11-17(28)12-25-23/h6-10,12,14-15,18-19H,5,11,13H2,1-4H3,(H,24,29)(H,26,30)(H,27,31)/t15-,18-,19-/m0/s1
InChIKeyPHVFXHHVNJWBDB-SNRMKQJTSA-N
MW445.52 g/mol
LogP1.45
Rot. Bonds12

About benzyl N-[(2S,3S)-1-[[(2S)-1-[(3-diazo-2-oxopropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2S,3S)-1-[[(2S)-1-[(3-diazo-2-oxopropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 135479975) has the molecular formula C22H31N5O5 and a molecular weight of 445.52 g/mol. Its IUPAC name is benzyl N-[(2S,3S)-1-[[(2S)-1-[(3-diazo-2-oxopropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S,3S)-1-[[(2S)-1-[(3-diazo-2-oxopropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
PubChem CID135479975
Molecular FormulaC22H31N5O5
Molecular Weight445.52 g/mol
Exact Mass445.23
IUPAC Namebenzyl N-[(2S,3S)-1-[[(2S)-1-[(3-diazo-2-oxopropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)NCC(=O)C=[N+]=[N-])C(C)C
InChIInChI=1S/C22H31N5O5/c1-5-15(4)19(27-22(31)32-13-16-9-7-6-8-10-16)21(30)26-18(14(2)3)20(29)24-11-17(28)12-25-23/h6-10,12,14-15,18-19H,5,11,13H2,1-4H3,(H,24,29)(H,26,30)(H,27,31)/t15-,18-,19-/m0/s1
InChIKeyPHVFXHHVNJWBDB-SNRMKQJTSA-N
XLogP1.45
TPSA150.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate
CID 7005168
benzyl N-[3-methyl-1-[12-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]dodecylamino]-1-oxopentan-2-yl]carbamate;benzyl N-[3-methyl-1-[7-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]heptylamino]-1-oxopentan-2-yl]carbamate
CID 122444345
benzyl N-[(2S)-3-methyl-1-[(3-methyl-2-oxobutyl)amino]-1-oxobutan-2-yl]carbamate
CID 167089233
tert-butyl 2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]acetate
CID 10412070
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129
benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]pentan-2-yl]carbamate
CID 49396049
benzyl N-[(2R)-1-[[(2R)-1-hydrazinyl-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 154094352
benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209
2-[[2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]acetic acid
CID 70914794
butane;methyl 2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate;molecular hydrogen
CID 169191947
benzyl N-[(2S)-3-methyl-1-[7-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]heptylamino]-1-oxobutan-2-yl]carbamate
CID 71491088
benzyl N-[(2S)-3-methyl-1-[8-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]octylamino]-1-oxobutan-2-yl]carbamate
CID 71491089

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,3S)-1-[[(2S)-1-[(3-diazo-2-oxopropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S,3S)-1-[[(2S)-1-[(3-diazo-2-oxopropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 135479975) is benzyl N-[(2S,3S)-1-[[(2S)-1-[(3-diazo-2-oxopropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S,3S)-1-[[(2S)-1-[(3-diazo-2-oxopropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S,3S)-1-[[(2S)-1-[(3-diazo-2-oxopropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)NCC(=O)C=[N+]=[N-])C(C)C.
What is the InChIKey of benzyl N-[(2S,3S)-1-[[(2S)-1-[(3-diazo-2-oxopropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is PHVFXHHVNJWBDB-SNRMKQJTSA-N. The full InChI is InChI=1S/C22H31N5O5/c1-5-15(4)19(27-22(31)32-13-16-9-7-6-8-10-16)21(30)26-18(14(2)3)20(29)24-11-17(28)12-25-23/h6-10,12,14-15,18-19H,5,11,13H2,1-4H3,(H,24,29)(H,26,30)(H,27,31)/t15-,18-,19-/m0/s1.
What are the key properties of benzyl N-[(2S,3S)-1-[[(2S)-1-[(3-diazo-2-oxopropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S,3S)-1-[[(2S)-1-[(3-diazo-2-oxopropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 445.52 g/mol, XLogP of 1.45, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S,3S)-1-[[(2S)-1-[(3-diazo-2-oxopropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 135479975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).