tert-butyl (4S)-4-amino-5-[[1-[[(2S)-1-[2-aminoprop-2-enyl(methyl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-4-(methylamino)-1-oxopent-4-en-2-yl]amino]-5-oxopentanoate

C27H43N7O5 — CID 174352891

IUPACtert-butyl (4S)-4-amino-5-[[1-[[(2S)-1-[2-aminoprop-2-enyl(methyl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-4-(methylamino)-1-oxopent-4-en-2-yl]amino]-5-oxopentanoate
SMILESC=C(N)CN(C)C(=O)[C@H](Cc1cccnc1)NC(=O)C(CC(=C)NC)NC(=O)[C@@H](N)CCC(=O)OC(C)(C)C
InChIInChI=1S/C27H43N7O5/c1-17(28)16-34(7)26(38)22(14-19-9-8-12-31-15-19)33-25(37)21(13-18(2)30-6)32-24(36)20(29)10-11-23(35)39-27(3,4)5/h8-9,12,15,20-22,30H,1-2,10-11,13-14,16,28-29H2,3-7H3,(H,32,36)(H,33,37)/t20-,21?,22-/m0/s1
InChIKeyXZSKDKSBYYAEAD-NHNZYLEHSA-N
MW545.69 g/mol
LogP0.10
Rot. Bonds15

About tert-butyl (4S)-4-amino-5-[[1-[[(2S)-1-[2-aminoprop-2-enyl(methyl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-4-(methylamino)-1-oxopent-4-en-2-yl]amino]-5-oxopentanoate

tert-butyl (4S)-4-amino-5-[[1-[[(2S)-1-[2-aminoprop-2-enyl(methyl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-4-(methylamino)-1-oxopent-4-en-2-yl]amino]-5-oxopentanoate (PubChem CID 174352891) has the molecular formula C27H43N7O5 and a molecular weight of 545.69 g/mol. Its IUPAC name is tert-butyl (4S)-4-amino-5-[[1-[[(2S)-1-[2-aminoprop-2-enyl(methyl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-4-(methylamino)-1-oxopent-4-en-2-yl]amino]-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl (4S)-4-amino-5-[[1-[[(2S)-1-[2-aminoprop-2-enyl(methyl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-4-(methylamino)-1-oxopent-4-en-2-yl]amino]-5-oxopentanoate
PubChem CID174352891
Molecular FormulaC27H43N7O5
Molecular Weight545.69 g/mol
Exact Mass545.33
IUPAC Nametert-butyl (4S)-4-amino-5-[[1-[[(2S)-1-[2-aminoprop-2-enyl(methyl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-4-(methylamino)-1-oxopent-4-en-2-yl]amino]-5-oxopentanoate
SMILESC=C(N)CN(C)C(=O)[C@H](Cc1cccnc1)NC(=O)C(CC(=C)NC)NC(=O)[C@@H](N)CCC(=O)OC(C)(C)C
InChIInChI=1S/C27H43N7O5/c1-17(28)16-34(7)26(38)22(14-19-9-8-12-31-15-19)33-25(37)21(13-18(2)30-6)32-24(36)20(29)10-11-23(35)39-27(3,4)5/h8-9,12,15,20-22,30H,1-2,10-11,13-14,16,28-29H2,3-7H3,(H,32,36)(H,33,37)/t20-,21?,22-/m0/s1
InChIKeyXZSKDKSBYYAEAD-NHNZYLEHSA-N
XLogP0.10
TPSA181.77 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.69
LogP ≤ 50.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze tert-butyl (4S)-4-amino-5-[[1-[[(2S)-1-[2-aminoprop-2-enyl(methyl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-4-(methylamino)-1-oxopent-4-en-2-yl]amino]-5-oxopentanoate with MolForge

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Launch Full Analysis

Related Compounds

(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-2-[[(2S)-2-amino-5-oxohexanoyl]amino]butanediamide
CID 174350681
benzyl N-[(2S)-4-amino-1-[[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 171747786
(4S)-4-[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 175691602
methyl (2S)-2-[[(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-pyridin-3-ylpropanoate
CID 59709769
tert-butyl N-[(2S)-1-[bis(2-methylpropyl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate
CID 58276939
methyl (2S)-4-methyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]pentanoate
CID 177426606
1-O-benzyl 5-O-tert-butyl 2-aminopentanedioate;hydrochloride
CID 118797500
lithium;methyl (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridin-3-ylpropanoate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridin-3-ylpropanoic acid;hydroxide
CID 167666478
(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridin-3-ylpropanoic acid
CID 69352582
chloromethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoate
CID 165439573
tert-butyl 4-amino-5-(benzylamino)-5-oxopentanoate
CID 67334815
(2R)-5-amino-2-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
CID 98367462

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-amino-5-[[1-[[(2S)-1-[2-aminoprop-2-enyl(methyl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-4-(methylamino)-1-oxopent-4-en-2-yl]amino]-5-oxopentanoate?
The IUPAC name of tert-butyl (4S)-4-amino-5-[[1-[[(2S)-1-[2-aminoprop-2-enyl(methyl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-4-(methylamino)-1-oxopent-4-en-2-yl]amino]-5-oxopentanoate (CID 174352891) is tert-butyl (4S)-4-amino-5-[[1-[[(2S)-1-[2-aminoprop-2-enyl(methyl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-4-(methylamino)-1-oxopent-4-en-2-yl]amino]-5-oxopentanoate.
What is the SMILES notation for tert-butyl (4S)-4-amino-5-[[1-[[(2S)-1-[2-aminoprop-2-enyl(methyl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-4-(methylamino)-1-oxopent-4-en-2-yl]amino]-5-oxopentanoate?
The canonical SMILES for tert-butyl (4S)-4-amino-5-[[1-[[(2S)-1-[2-aminoprop-2-enyl(methyl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-4-(methylamino)-1-oxopent-4-en-2-yl]amino]-5-oxopentanoate is C=C(N)CN(C)C(=O)[C@H](Cc1cccnc1)NC(=O)C(CC(=C)NC)NC(=O)[C@@H](N)CCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-4-amino-5-[[1-[[(2S)-1-[2-aminoprop-2-enyl(methyl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-4-(methylamino)-1-oxopent-4-en-2-yl]amino]-5-oxopentanoate?
The InChIKey is XZSKDKSBYYAEAD-NHNZYLEHSA-N. The full InChI is InChI=1S/C27H43N7O5/c1-17(28)16-34(7)26(38)22(14-19-9-8-12-31-15-19)33-25(37)21(13-18(2)30-6)32-24(36)20(29)10-11-23(35)39-27(3,4)5/h8-9,12,15,20-22,30H,1-2,10-11,13-14,16,28-29H2,3-7H3,(H,32,36)(H,33,37)/t20-,21?,22-/m0/s1.
What are the key properties of tert-butyl (4S)-4-amino-5-[[1-[[(2S)-1-[2-aminoprop-2-enyl(methyl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-4-(methylamino)-1-oxopent-4-en-2-yl]amino]-5-oxopentanoate?
tert-butyl (4S)-4-amino-5-[[1-[[(2S)-1-[2-aminoprop-2-enyl(methyl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-4-(methylamino)-1-oxopent-4-en-2-yl]amino]-5-oxopentanoate has a molecular weight of 545.69 g/mol, XLogP of 0.10, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-amino-5-[[1-[[(2S)-1-[2-aminoprop-2-enyl(methyl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-4-(methylamino)-1-oxopent-4-en-2-yl]amino]-5-oxopentanoate is sourced from PubChem (CID 174352891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).