tert-butyl N-[(2S)-1-[[2-[[4-[(2-azidoacetyl)amino]cyclohexyl]amino]-2-oxoethyl]amino]-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-1-oxopropan-2-yl]carbamate

C50H61N13O6 — CID 139249458

IUPACtert-butyl N-[(2S)-1-[[2-[[4-[(2-azidoacetyl)amino]cyclohexyl]amino]-2-oxoethyl]amino]-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cc(CN(Cc2ccccn2)Cc2ccccn2)c(O)c(CN(Cc2ccccn2)Cc2ccccn2)c1)C(=O)NCC(=O)NC1CCC(NC(=O)CN=[N+]=[N-])CC1
InChIInChI=1S/C50H61N13O6/c1-50(2,3)69-49(68)60-44(48(67)56-27-45(64)58-38-16-18-39(19-17-38)59-46(65)28-57-61-51)26-35-24-36(29-62(31-40-12-4-8-20-52-40)32-41-13-5-9-21-53-41)47(66)37(25-35)30-63(33-42-14-6-10-22-54-42)34-43-15-7-11-23-55-43/h4-15,20-25,38-39,44,66H,16-19,26-34H2,1-3H3,(H,56,67)(H,58,64)(H,59,65)(H,60,68)/t38?,39?,44-/m0/s1
InChIKeyPVCYPEASOJWYPE-HIIXZJMGSA-N
MW940.12 g/mol
LogP5.78
Rot. Bonds22

About tert-butyl N-[(2S)-1-[[2-[[4-[(2-azidoacetyl)amino]cyclohexyl]amino]-2-oxoethyl]amino]-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[2-[[4-[(2-azidoacetyl)amino]cyclohexyl]amino]-2-oxoethyl]amino]-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-1-oxopropan-2-yl]carbamate (PubChem CID 139249458) has the molecular formula C50H61N13O6 and a molecular weight of 940.12 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[2-[[4-[(2-azidoacetyl)amino]cyclohexyl]amino]-2-oxoethyl]amino]-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[2-[[4-[(2-azidoacetyl)amino]cyclohexyl]amino]-2-oxoethyl]amino]-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-1-oxopropan-2-yl]carbamate
PubChem CID139249458
Molecular FormulaC50H61N13O6
Molecular Weight940.12 g/mol
Exact Mass939.49
IUPAC Nametert-butyl N-[(2S)-1-[[2-[[4-[(2-azidoacetyl)amino]cyclohexyl]amino]-2-oxoethyl]amino]-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cc(CN(Cc2ccccn2)Cc2ccccn2)c(O)c(CN(Cc2ccccn2)Cc2ccccn2)c1)C(=O)NCC(=O)NC1CCC(NC(=O)CN=[N+]=[N-])CC1
InChIInChI=1S/C50H61N13O6/c1-50(2,3)69-49(68)60-44(48(67)56-27-45(64)58-38-16-18-39(19-17-38)59-46(65)28-57-61-51)26-35-24-36(29-62(31-40-12-4-8-20-52-40)32-41-13-5-9-21-53-41)47(66)37(25-35)30-63(33-42-14-6-10-22-54-42)34-43-15-7-11-23-55-43/h4-15,20-25,38-39,44,66H,16-19,26-34H2,1-3H3,(H,56,67)(H,58,64)(H,59,65)(H,60,68)/t38?,39?,44-/m0/s1
InChIKeyPVCYPEASOJWYPE-HIIXZJMGSA-N
XLogP5.78
TPSA252.66 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500940.12
LogP ≤ 55.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

3-(2-Fluoroacetamido)benzoyl-DpaTyr-betaAla-DpaTyr-OMe
CID 134827835
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid; nickel(4+); 2-(2-pyridyl)pyridine
CID 86576182
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid; 2-(2-pyridyl)pyridine; zinc(4+)
CID 86576216
Methyl 3-(3,5-bis((bis(pyridin-2-ylmethyl)amino)methyl)-4-hydroxyphenyl)propan-oate
CID 86727955
3-(3,5-Bis((bis(pyridin-2-ylmethyl)amino)methyl)-4-hydroxyphenyl) propanoic acid
CID 86727956
Boc-DpaTyr-OMe
CID 101404435
H-DpaTyr-OMe
CID 134827846
(2S)-N-[1-amino-3-(4-hydroxy-3-methylphenyl)-1-oxopropan-2-yl]-2-[(2-amino-3-pyridin-4-ylpropanoyl)-methylamino]-N,3-dimethylbutanamide;(2S)-N-[1-amino-3-(4-hydroxy-3-methylphenyl)-1-oxopropan-2-yl]-N,3-dimethyl-2-(methylamino)butanamide;tert-butyl N-[1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxy-3-methylphenyl)-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]carbamate;methane;2,2,2-trifluoroacetaldehyde
CID 157545553
tert-butyl N-[(3R)-4,4-difluoro-1-[[3-[[4-(4-hydroxyphenyl)pyridine-2-carbonyl]amino]-5-(6-methyl-3-pyridinyl)phenyl]methyl]piperidin-3-yl]carbamate
CID 167136794
Boc-DpaTyr-betaAla-OH
CID 134827789
3-(2-Chloroacetamido)benzoyl-DpaTyr-betaAla-DpaTyr-OMe
CID 134827803
Boc-DpaTyr-betaAla-DpaTyr-OMe
CID 134827820

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[2-[[4-[(2-azidoacetyl)amino]cyclohexyl]amino]-2-oxoethyl]amino]-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[2-[[4-[(2-azidoacetyl)amino]cyclohexyl]amino]-2-oxoethyl]amino]-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-1-oxopropan-2-yl]carbamate (CID 139249458) is tert-butyl N-[(2S)-1-[[2-[[4-[(2-azidoacetyl)amino]cyclohexyl]amino]-2-oxoethyl]amino]-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[2-[[4-[(2-azidoacetyl)amino]cyclohexyl]amino]-2-oxoethyl]amino]-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[2-[[4-[(2-azidoacetyl)amino]cyclohexyl]amino]-2-oxoethyl]amino]-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1cc(CN(Cc2ccccn2)Cc2ccccn2)c(O)c(CN(Cc2ccccn2)Cc2ccccn2)c1)C(=O)NCC(=O)NC1CCC(NC(=O)CN=[N+]=[N-])CC1.
What is the InChIKey of tert-butyl N-[(2S)-1-[[2-[[4-[(2-azidoacetyl)amino]cyclohexyl]amino]-2-oxoethyl]amino]-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-1-oxopropan-2-yl]carbamate?
The InChIKey is PVCYPEASOJWYPE-HIIXZJMGSA-N. The full InChI is InChI=1S/C50H61N13O6/c1-50(2,3)69-49(68)60-44(48(67)56-27-45(64)58-38-16-18-39(19-17-38)59-46(65)28-57-61-51)26-35-24-36(29-62(31-40-12-4-8-20-52-40)32-41-13-5-9-21-53-41)47(66)37(25-35)30-63(33-42-14-6-10-22-54-42)34-43-15-7-11-23-55-43/h4-15,20-25,38-39,44,66H,16-19,26-34H2,1-3H3,(H,56,67)(H,58,64)(H,59,65)(H,60,68)/t38?,39?,44-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[2-[[4-[(2-azidoacetyl)amino]cyclohexyl]amino]-2-oxoethyl]amino]-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[2-[[4-[(2-azidoacetyl)amino]cyclohexyl]amino]-2-oxoethyl]amino]-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-1-oxopropan-2-yl]carbamate has a molecular weight of 940.12 g/mol, XLogP of 5.78, 22 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[2-[[4-[(2-azidoacetyl)amino]cyclohexyl]amino]-2-oxoethyl]amino]-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 139249458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).