[(4S)-6,6-dimethyl-4,5-bis(phenylmethoxycarbonylamino)heptyl]carbamic acid

C26H35N3O6 — CID 122530700

IUPAC[(4S)-6,6-dimethyl-4,5-bis(phenylmethoxycarbonylamino)heptyl]carbamic acid
SMILESCC(C)(C)C(NC(=O)OCc1ccccc1)[C@H](CCCNC(=O)O)NC(=O)OCc1ccccc1
InChIInChI=1S/C26H35N3O6/c1-26(2,3)22(29-25(33)35-18-20-13-8-5-9-14-20)21(15-10-16-27-23(30)31)28-24(32)34-17-19-11-6-4-7-12-19/h4-9,11-14,21-22,27H,10,15-18H2,1-3H3,(H,28,32)(H,29,33)(H,30,31)/t21-,22?/m0/s1
InChIKeyYWBMTPJJCNDXJH-HMTLIYDFSA-N
MW485.58 g/mol
LogP4.67
Rot. Bonds11

About [(4S)-6,6-dimethyl-4,5-bis(phenylmethoxycarbonylamino)heptyl]carbamic acid

[(4S)-6,6-dimethyl-4,5-bis(phenylmethoxycarbonylamino)heptyl]carbamic acid (PubChem CID 122530700) has the molecular formula C26H35N3O6 and a molecular weight of 485.58 g/mol. Its IUPAC name is [(4S)-6,6-dimethyl-4,5-bis(phenylmethoxycarbonylamino)heptyl]carbamic acid.

Molecular Properties

Compound Name[(4S)-6,6-dimethyl-4,5-bis(phenylmethoxycarbonylamino)heptyl]carbamic acid
PubChem CID122530700
Molecular FormulaC26H35N3O6
Molecular Weight485.58 g/mol
Exact Mass485.25
IUPAC Name[(4S)-6,6-dimethyl-4,5-bis(phenylmethoxycarbonylamino)heptyl]carbamic acid
SMILESCC(C)(C)C(NC(=O)OCc1ccccc1)[C@H](CCCNC(=O)O)NC(=O)OCc1ccccc1
InChIInChI=1S/C26H35N3O6/c1-26(2,3)22(29-25(33)35-18-20-13-8-5-9-14-20)21(15-10-16-27-23(30)31)28-24(32)34-17-19-11-6-4-7-12-19/h4-9,11-14,21-22,27H,10,15-18H2,1-3H3,(H,28,32)(H,29,33)(H,30,31)/t21-,22?/m0/s1
InChIKeyYWBMTPJJCNDXJH-HMTLIYDFSA-N
XLogP4.67
TPSA125.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 54.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(4S)-5-hydroxy-4-(phenylmethoxycarbonylamino)pentyl]carbamic acid
CID 151722138
methyl (2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 14488980
benzyl N-[(2R)-1-(4,4-diethoxybutylamino)-3-methyl-1-oxo-3-sulfanylbutan-2-yl]carbamate
CID 86706198
(3S,4S)-3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-8-(phenylmethoxycarbonylamino)octanoic acid
CID 18607807
benzyl N-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
CID 130376705
benzyl N-[(2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamate
CID 87844984
ethyl (3S)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 54226118
ethyl 3-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 57331908
methyl (2S,3S)-3-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoate
CID 164680842
benzyl N-[(2S)-1-iodo-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate
CID 135063763
benzyl N-[(5S,6S)-6,7-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptyl]carbamate
CID 10548778
benzyl N-[(2S)-3-methyl-1-[8-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]octylamino]-1-oxobutan-2-yl]carbamate
CID 71491089

Frequently Asked Questions

What is the IUPAC name of [(4S)-6,6-dimethyl-4,5-bis(phenylmethoxycarbonylamino)heptyl]carbamic acid?
The IUPAC name of [(4S)-6,6-dimethyl-4,5-bis(phenylmethoxycarbonylamino)heptyl]carbamic acid (CID 122530700) is [(4S)-6,6-dimethyl-4,5-bis(phenylmethoxycarbonylamino)heptyl]carbamic acid.
What is the SMILES notation for [(4S)-6,6-dimethyl-4,5-bis(phenylmethoxycarbonylamino)heptyl]carbamic acid?
The canonical SMILES for [(4S)-6,6-dimethyl-4,5-bis(phenylmethoxycarbonylamino)heptyl]carbamic acid is CC(C)(C)C(NC(=O)OCc1ccccc1)[C@H](CCCNC(=O)O)NC(=O)OCc1ccccc1.
What is the InChIKey of [(4S)-6,6-dimethyl-4,5-bis(phenylmethoxycarbonylamino)heptyl]carbamic acid?
The InChIKey is YWBMTPJJCNDXJH-HMTLIYDFSA-N. The full InChI is InChI=1S/C26H35N3O6/c1-26(2,3)22(29-25(33)35-18-20-13-8-5-9-14-20)21(15-10-16-27-23(30)31)28-24(32)34-17-19-11-6-4-7-12-19/h4-9,11-14,21-22,27H,10,15-18H2,1-3H3,(H,28,32)(H,29,33)(H,30,31)/t21-,22?/m0/s1.
What are the key properties of [(4S)-6,6-dimethyl-4,5-bis(phenylmethoxycarbonylamino)heptyl]carbamic acid?
[(4S)-6,6-dimethyl-4,5-bis(phenylmethoxycarbonylamino)heptyl]carbamic acid has a molecular weight of 485.58 g/mol, XLogP of 4.67, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-6,6-dimethyl-4,5-bis(phenylmethoxycarbonylamino)heptyl]carbamic acid is sourced from PubChem (CID 122530700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).