tert-butyl N-[(5R)-5-amino-6-[[(2R)-1-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]anilino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamate

C47H64N8O7 — CID 59077012

IUPACtert-butyl N-[(5R)-5-amino-6-[[(2R)-1-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]anilino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC[C@@H](N)C(=O)N[C@H](CCCCNC(=O)OC(C)(C)C)C(=O)Nc1ccccc1C(Nc1ccccn1)C(c1ccccn1)C(O)c1ccccc1
InChIInChI=1S/C47H64N8O7/c1-46(2,3)61-44(59)51-30-16-12-23-34(48)42(57)54-37(26-14-18-31-52-45(60)62-47(4,5)6)43(58)53-35-24-11-10-22-33(35)40(55-38-27-15-19-29-50-38)39(36-25-13-17-28-49-36)41(56)32-20-8-7-9-21-32/h7-11,13,15,17,19-22,24-25,27-29,34,37,39-41,56H,12,14,16,18,23,26,30-31,48H2,1-6H3,(H,50,55)(H,51,59)(H,52,60)(H,53,58)(H,54,57)/t34-,37-,39?,40?,41?/m1/s1
InChIKeyAFYIEOJPAUYNOZ-FQXGQDRMSA-N
MW853.08 g/mol
LogP7.29
Rot. Bonds21

About tert-butyl N-[(5R)-5-amino-6-[[(2R)-1-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]anilino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamate

tert-butyl N-[(5R)-5-amino-6-[[(2R)-1-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]anilino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamate (PubChem CID 59077012) has the molecular formula C47H64N8O7 and a molecular weight of 853.08 g/mol. Its IUPAC name is tert-butyl N-[(5R)-5-amino-6-[[(2R)-1-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]anilino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5R)-5-amino-6-[[(2R)-1-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]anilino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamate
PubChem CID59077012
Molecular FormulaC47H64N8O7
Molecular Weight853.08 g/mol
Exact Mass852.49
IUPAC Nametert-butyl N-[(5R)-5-amino-6-[[(2R)-1-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]anilino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC[C@@H](N)C(=O)N[C@H](CCCCNC(=O)OC(C)(C)C)C(=O)Nc1ccccc1C(Nc1ccccn1)C(c1ccccn1)C(O)c1ccccc1
InChIInChI=1S/C47H64N8O7/c1-46(2,3)61-44(59)51-30-16-12-23-34(48)42(57)54-37(26-14-18-31-52-45(60)62-47(4,5)6)43(58)53-35-24-11-10-22-33(35)40(55-38-27-15-19-29-50-38)39(36-25-13-17-28-49-36)41(56)32-20-8-7-9-21-32/h7-11,13,15,17,19-22,24-25,27-29,34,37,39-41,56H,12,14,16,18,23,26,30-31,48H2,1-6H3,(H,50,55)(H,51,59)(H,52,60)(H,53,58)(H,54,57)/t34-,37-,39?,40?,41?/m1/s1
InChIKeyAFYIEOJPAUYNOZ-FQXGQDRMSA-N
XLogP7.29
TPSA218.92 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms62
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500853.08
LogP ≤ 57.29
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[(5R)-5-amino-6-[[(2R)-1-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]anilino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

12-amino-N-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]dodecanamide
CID 21137335
2-[4-[(10S,12S,13R)-7,12-dihydroxy-3-[[4-[[1-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]anilino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethanesulfonic acid
CID 42619172
benzyl 2-[[2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 175039101
N-[2-[(1S,2R,3S)-3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]hexa-2,4-dienamide
CID 91323949
benzyl 2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 175137065
benzyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 70245619
(4S)-N-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]-2,6-dioxo-1,3-diazinane-4-carboxamide
CID 59077006
methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 99658303
(2R)-2-[(2,2-diphenylacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 57003628
(2S)-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoic acid
CID 134312999
benzyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;methanesulfonic acid
CID 174885658
tert-butyl N-[(5S)-5-amino-6-oxo-6-[(4-phenyl-1,3-thiazol-2-yl)amino]hexyl]carbamate
CID 156819595

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5R)-5-amino-6-[[(2R)-1-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]anilino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamate?
The IUPAC name of tert-butyl N-[(5R)-5-amino-6-[[(2R)-1-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]anilino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamate (CID 59077012) is tert-butyl N-[(5R)-5-amino-6-[[(2R)-1-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]anilino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(5R)-5-amino-6-[[(2R)-1-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]anilino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(5R)-5-amino-6-[[(2R)-1-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]anilino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamate is CC(C)(C)OC(=O)NCCCC[C@@H](N)C(=O)N[C@H](CCCCNC(=O)OC(C)(C)C)C(=O)Nc1ccccc1C(Nc1ccccn1)C(c1ccccn1)C(O)c1ccccc1.
What is the InChIKey of tert-butyl N-[(5R)-5-amino-6-[[(2R)-1-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]anilino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamate?
The InChIKey is AFYIEOJPAUYNOZ-FQXGQDRMSA-N. The full InChI is InChI=1S/C47H64N8O7/c1-46(2,3)61-44(59)51-30-16-12-23-34(48)42(57)54-37(26-14-18-31-52-45(60)62-47(4,5)6)43(58)53-35-24-11-10-22-33(35)40(55-38-27-15-19-29-50-38)39(36-25-13-17-28-49-36)41(56)32-20-8-7-9-21-32/h7-11,13,15,17,19-22,24-25,27-29,34,37,39-41,56H,12,14,16,18,23,26,30-31,48H2,1-6H3,(H,50,55)(H,51,59)(H,52,60)(H,53,58)(H,54,57)/t34-,37-,39?,40?,41?/m1/s1.
What are the key properties of tert-butyl N-[(5R)-5-amino-6-[[(2R)-1-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]anilino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamate?
tert-butyl N-[(5R)-5-amino-6-[[(2R)-1-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]anilino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamate has a molecular weight of 853.08 g/mol, XLogP of 7.29, 21 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5R)-5-amino-6-[[(2R)-1-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]anilino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamate is sourced from PubChem (CID 59077012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).