tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-methyl-5-(3-morpholin-4-ylpropylcarbamoyl)-1-phenylheptan-2-yl]carbamate

C27H45N3O5 — CID 135686652

IUPACtert-butyl N-[(2S,3S,5R)-3-hydroxy-6-methyl-5-(3-morpholin-4-ylpropylcarbamoyl)-1-phenylheptan-2-yl]carbamate
SMILESCC(C)[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCCCN1CCOCC1
InChIInChI=1S/C27H45N3O5/c1-20(2)22(25(32)28-12-9-13-30-14-16-34-17-15-30)19-24(31)23(18-21-10-7-6-8-11-21)29-26(33)35-27(3,4)5/h6-8,10-11,20,22-24,31H,9,12-19H2,1-5H3,(H,28,32)(H,29,33)/t22-,23+,24+/m1/s1
InChIKeyIZQJMQOPCRFWSK-SGNDLWITSA-N
MW491.67 g/mol
LogP2.98
Rot. Bonds12

About tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-methyl-5-(3-morpholin-4-ylpropylcarbamoyl)-1-phenylheptan-2-yl]carbamate

tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-methyl-5-(3-morpholin-4-ylpropylcarbamoyl)-1-phenylheptan-2-yl]carbamate (PubChem CID 135686652) has the molecular formula C27H45N3O5 and a molecular weight of 491.67 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-methyl-5-(3-morpholin-4-ylpropylcarbamoyl)-1-phenylheptan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S,5R)-3-hydroxy-6-methyl-5-(3-morpholin-4-ylpropylcarbamoyl)-1-phenylheptan-2-yl]carbamate
PubChem CID135686652
Molecular FormulaC27H45N3O5
Molecular Weight491.67 g/mol
Exact Mass491.34
IUPAC Nametert-butyl N-[(2S,3S,5R)-3-hydroxy-6-methyl-5-(3-morpholin-4-ylpropylcarbamoyl)-1-phenylheptan-2-yl]carbamate
SMILESCC(C)[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCCCN1CCOCC1
InChIInChI=1S/C27H45N3O5/c1-20(2)22(25(32)28-12-9-13-30-14-16-34-17-15-30)19-24(31)23(18-21-10-7-6-8-11-21)29-26(33)35-27(3,4)5/h6-8,10-11,20,22-24,31H,9,12-19H2,1-5H3,(H,28,32)(H,29,33)/t22-,23+,24+/m1/s1
InChIKeyIZQJMQOPCRFWSK-SGNDLWITSA-N
XLogP2.98
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.67
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-methyl-5-(3-morpholin-4-ylpropylcarbamoyl)-1-phenylheptan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-methyl-5-(3-morpholin-4-ylpropylcarbamoyl)-1-phenylheptan-2-yl]carbamate (CID 135686652) is tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-methyl-5-(3-morpholin-4-ylpropylcarbamoyl)-1-phenylheptan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-methyl-5-(3-morpholin-4-ylpropylcarbamoyl)-1-phenylheptan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-methyl-5-(3-morpholin-4-ylpropylcarbamoyl)-1-phenylheptan-2-yl]carbamate is CC(C)[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCCCN1CCOCC1.
What is the InChIKey of tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-methyl-5-(3-morpholin-4-ylpropylcarbamoyl)-1-phenylheptan-2-yl]carbamate?
The InChIKey is IZQJMQOPCRFWSK-SGNDLWITSA-N. The full InChI is InChI=1S/C27H45N3O5/c1-20(2)22(25(32)28-12-9-13-30-14-16-34-17-15-30)19-24(31)23(18-21-10-7-6-8-11-21)29-26(33)35-27(3,4)5/h6-8,10-11,20,22-24,31H,9,12-19H2,1-5H3,(H,28,32)(H,29,33)/t22-,23+,24+/m1/s1.
What are the key properties of tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-methyl-5-(3-morpholin-4-ylpropylcarbamoyl)-1-phenylheptan-2-yl]carbamate?
tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-methyl-5-(3-morpholin-4-ylpropylcarbamoyl)-1-phenylheptan-2-yl]carbamate has a molecular weight of 491.67 g/mol, XLogP of 2.98, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-methyl-5-(3-morpholin-4-ylpropylcarbamoyl)-1-phenylheptan-2-yl]carbamate is sourced from PubChem (CID 135686652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).