benzyl N-[(2S)-1-[[(2S)-2-aminopropanoyl]-[(2S)-1-oxo-1-(quinolin-6-ylamino)propan-2-yl]amino]-1-oxopropan-2-yl]carbamate

C26H29N5O5 — CID 5487699

IUPACbenzyl N-[(2S)-1-[[(2S)-2-aminopropanoyl]-[(2S)-1-oxo-1-(quinolin-6-ylamino)propan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](N)C(=O)N(C(=O)[C@H](C)NC(=O)OCc1ccccc1)[C@@H](C)C(=O)Nc1ccc2ncccc2c1
InChIInChI=1S/C26H29N5O5/c1-16(27)24(33)31(25(34)17(2)29-26(35)36-15-19-8-5-4-6-9-19)18(3)23(32)30-21-11-12-22-20(14-21)10-7-13-28-22/h4-14,16-18H,15,27H2,1-3H3,(H,29,35)(H,30,32)/t16-,17-,18-/m0/s1
InChIKeyPKIIMGRIJRIORH-BZSNNMDCSA-N
MW491.55 g/mol
LogP2.58
Rot. Bonds8

About benzyl N-[(2S)-1-[[(2S)-2-aminopropanoyl]-[(2S)-1-oxo-1-(quinolin-6-ylamino)propan-2-yl]amino]-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-2-aminopropanoyl]-[(2S)-1-oxo-1-(quinolin-6-ylamino)propan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 5487699) has the molecular formula C26H29N5O5 and a molecular weight of 491.55 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-2-aminopropanoyl]-[(2S)-1-oxo-1-(quinolin-6-ylamino)propan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(2S)-2-aminopropanoyl]-[(2S)-1-oxo-1-(quinolin-6-ylamino)propan-2-yl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID5487699
Molecular FormulaC26H29N5O5
Molecular Weight491.55 g/mol
Exact Mass491.22
IUPAC Namebenzyl N-[(2S)-1-[[(2S)-2-aminopropanoyl]-[(2S)-1-oxo-1-(quinolin-6-ylamino)propan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](N)C(=O)N(C(=O)[C@H](C)NC(=O)OCc1ccccc1)[C@@H](C)C(=O)Nc1ccc2ncccc2c1
InChIInChI=1S/C26H29N5O5/c1-16(27)24(33)31(25(34)17(2)29-26(35)36-15-19-8-5-4-6-9-19)18(3)23(32)30-21-11-12-22-20(14-21)10-7-13-28-22/h4-14,16-18H,15,27H2,1-3H3,(H,29,35)(H,30,32)/t16-,17-,18-/m0/s1
InChIKeyPKIIMGRIJRIORH-BZSNNMDCSA-N
XLogP2.58
TPSA143.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl N-[(2S)-8-(hydroxyamino)-1,8-dioxo-1-(quinolin-6-ylamino)octan-2-yl]carbamate
CID 11155508
(3R)-3-(phenylmethoxycarbonylamino)-3-quinolin-6-ylpropanoic acid
CID 103667779
2,3-dimethyl-4-oxo-4-(quinolin-6-ylamino)butanoic acid
CID 103498293
benzyl N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-1-oxobutan-2-yl]carbamate
CID 26665599
benzyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxo(1,2,3-13C3)propan-2-yl]carbamate
CID 73292966
methyl 2-(quinolin-6-ylamino)propanoate
CID 66172945
benzyl N-[amino-[4-oxo-7-[2-(phenylmethoxycarbonylamino)propanoylamino]-3,1-benzoxazin-2-yl]methyl]carbamate
CID 142977418
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
benzyl N-[(2S)-1-[(6-methoxy-3-pyridinyl)amino]-1-oxopropan-2-yl]carbamate
CID 26245375
benzyl N-[(2S,3S)-3-methyl-1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-1-oxopentan-2-yl]carbamate
CID 26683428
benzyl (3S)-3-methyl-4-oxo-4-[[(2R)-1-oxo-1-(quinolin-6-ylamino)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]butanoate;tert-butyl N-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]ethyl]carbamate
CID 90843158

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-2-aminopropanoyl]-[(2S)-1-oxo-1-(quinolin-6-ylamino)propan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(2S)-2-aminopropanoyl]-[(2S)-1-oxo-1-(quinolin-6-ylamino)propan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 5487699) is benzyl N-[(2S)-1-[[(2S)-2-aminopropanoyl]-[(2S)-1-oxo-1-(quinolin-6-ylamino)propan-2-yl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-2-aminopropanoyl]-[(2S)-1-oxo-1-(quinolin-6-ylamino)propan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-2-aminopropanoyl]-[(2S)-1-oxo-1-(quinolin-6-ylamino)propan-2-yl]amino]-1-oxopropan-2-yl]carbamate is C[C@H](N)C(=O)N(C(=O)[C@H](C)NC(=O)OCc1ccccc1)[C@@H](C)C(=O)Nc1ccc2ncccc2c1.
What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-2-aminopropanoyl]-[(2S)-1-oxo-1-(quinolin-6-ylamino)propan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is PKIIMGRIJRIORH-BZSNNMDCSA-N. The full InChI is InChI=1S/C26H29N5O5/c1-16(27)24(33)31(25(34)17(2)29-26(35)36-15-19-8-5-4-6-9-19)18(3)23(32)30-21-11-12-22-20(14-21)10-7-13-28-22/h4-14,16-18H,15,27H2,1-3H3,(H,29,35)(H,30,32)/t16-,17-,18-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2S)-2-aminopropanoyl]-[(2S)-1-oxo-1-(quinolin-6-ylamino)propan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(2S)-2-aminopropanoyl]-[(2S)-1-oxo-1-(quinolin-6-ylamino)propan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 491.55 g/mol, XLogP of 2.58, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(2S)-2-aminopropanoyl]-[(2S)-1-oxo-1-(quinolin-6-ylamino)propan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 5487699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).