benzyl 4-[5-[[4-[4-[[(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-methylphenyl]-2-pyridinyl]amino]-2-pyridinyl]piperazine-1-carboxylate

C41H51N7O5 — CID 178001576

IUPACbenzyl 4-[5-[[4-[4-[[(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-methylphenyl]-2-pyridinyl]amino]-2-pyridinyl]piperazine-1-carboxylate
SMILESCc1cc(NC(=O)[C@@H](CC(C)(C)C)NC(=O)OC(C)(C)C)ccc1-c1ccnc(Nc2ccc(N3CCN(C(=O)OCc4ccccc4)CC3)nc2)c1
InChIInChI=1S/C41H51N7O5/c1-28-23-31(45-37(49)34(25-40(2,3)4)46-38(50)53-41(5,6)7)13-15-33(28)30-17-18-42-35(24-30)44-32-14-16-36(43-26-32)47-19-21-48(22-20-47)39(51)52-27-29-11-9-8-10-12-29/h8-18,23-24,26,34H,19-22,25,27H2,1-7H3,(H,42,44)(H,45,49)(H,46,50)/t34-/m1/s1
InChIKeyKPKXRYQVVGLUAW-UUWRZZSWSA-N
MW721.90 g/mol
LogP7.92
Rot. Bonds10

About benzyl 4-[5-[[4-[4-[[(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-methylphenyl]-2-pyridinyl]amino]-2-pyridinyl]piperazine-1-carboxylate

benzyl 4-[5-[[4-[4-[[(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-methylphenyl]-2-pyridinyl]amino]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 178001576) has the molecular formula C41H51N7O5 and a molecular weight of 721.90 g/mol. Its IUPAC name is benzyl 4-[5-[[4-[4-[[(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-methylphenyl]-2-pyridinyl]amino]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[5-[[4-[4-[[(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-methylphenyl]-2-pyridinyl]amino]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID178001576
Molecular FormulaC41H51N7O5
Molecular Weight721.90 g/mol
Exact Mass721.40
IUPAC Namebenzyl 4-[5-[[4-[4-[[(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-methylphenyl]-2-pyridinyl]amino]-2-pyridinyl]piperazine-1-carboxylate
SMILESCc1cc(NC(=O)[C@@H](CC(C)(C)C)NC(=O)OC(C)(C)C)ccc1-c1ccnc(Nc2ccc(N3CCN(C(=O)OCc4ccccc4)CC3)nc2)c1
InChIInChI=1S/C41H51N7O5/c1-28-23-31(45-37(49)34(25-40(2,3)4)46-38(50)53-41(5,6)7)13-15-33(28)30-17-18-42-35(24-30)44-32-14-16-36(43-26-32)47-19-21-48(22-20-47)39(51)52-27-29-11-9-8-10-12-29/h8-18,23-24,26,34H,19-22,25,27H2,1-7H3,(H,42,44)(H,45,49)(H,46,50)/t34-/m1/s1
InChIKeyKPKXRYQVVGLUAW-UUWRZZSWSA-N
XLogP7.92
TPSA138.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.90
LogP ≤ 57.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze benzyl 4-[5-[[4-[4-[[(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-methylphenyl]-2-pyridinyl]amino]-2-pyridinyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2R)-1-[4-(2-amino-4-pyridinyl)-3-methylanilino]-4,4-dimethyl-1-oxopentan-2-yl]carbamate
CID 178001640
benzyl 4-[5-[(2-methylphenyl)carbamoylamino]-2-pyridinyl]-1,4-diazepane-1-carboxylate
CID 46053420
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxycarbonylpiperazin-1-yl)propanoic acid
CID 171652265
benzyl 4-[5-[[3-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]-1,4-diazepane-1-carboxylate
CID 46053261
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoic acid
CID 45073913
benzyl 4-[2-methyl-6-[[4-(quinolin-2-ylamino)-2-pyridinyl]amino]pyrimidin-4-yl]piperazine-1-carboxylate
CID 146170519
benzyl 4-[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate
CID 54139954
dimethyl-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]butyl]sulfanium iodide
CID 86690186
benzyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]piperazine-1-carboxylate
CID 67447624
5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]benzimidazole-1,2-dicarboxylic acid
CID 175206411
methyl (2S)-2-[[(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylmethoxypropanoate
CID 59709908
benzyl 5-(4-ethenylanilino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 101269009

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[5-[[4-[4-[[(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-methylphenyl]-2-pyridinyl]amino]-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[5-[[4-[4-[[(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-methylphenyl]-2-pyridinyl]amino]-2-pyridinyl]piperazine-1-carboxylate (CID 178001576) is benzyl 4-[5-[[4-[4-[[(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-methylphenyl]-2-pyridinyl]amino]-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[5-[[4-[4-[[(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-methylphenyl]-2-pyridinyl]amino]-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[5-[[4-[4-[[(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-methylphenyl]-2-pyridinyl]amino]-2-pyridinyl]piperazine-1-carboxylate is Cc1cc(NC(=O)[C@@H](CC(C)(C)C)NC(=O)OC(C)(C)C)ccc1-c1ccnc(Nc2ccc(N3CCN(C(=O)OCc4ccccc4)CC3)nc2)c1.
What is the InChIKey of benzyl 4-[5-[[4-[4-[[(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-methylphenyl]-2-pyridinyl]amino]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is KPKXRYQVVGLUAW-UUWRZZSWSA-N. The full InChI is InChI=1S/C41H51N7O5/c1-28-23-31(45-37(49)34(25-40(2,3)4)46-38(50)53-41(5,6)7)13-15-33(28)30-17-18-42-35(24-30)44-32-14-16-36(43-26-32)47-19-21-48(22-20-47)39(51)52-27-29-11-9-8-10-12-29/h8-18,23-24,26,34H,19-22,25,27H2,1-7H3,(H,42,44)(H,45,49)(H,46,50)/t34-/m1/s1.
What are the key properties of benzyl 4-[5-[[4-[4-[[(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-methylphenyl]-2-pyridinyl]amino]-2-pyridinyl]piperazine-1-carboxylate?
benzyl 4-[5-[[4-[4-[[(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-methylphenyl]-2-pyridinyl]amino]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 721.90 g/mol, XLogP of 7.92, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[5-[[4-[4-[[(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-methylphenyl]-2-pyridinyl]amino]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 178001576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).