tert-butyl (3R)-3-[[[(2S)-1-(phenylmethoxycarbamoyl)azepane-2-carbonyl]amino]carbamoyl]pyrrolidine-1-carboxylate

C25H37N5O6 — CID 163429155

IUPACtert-butyl (3R)-3-[[[(2S)-1-(phenylmethoxycarbamoyl)azepane-2-carbonyl]amino]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](C(=O)NNC(=O)[C@@H]2CCCCCN2C(=O)NOCc2ccccc2)C1
InChIInChI=1S/C25H37N5O6/c1-25(2,3)36-24(34)29-15-13-19(16-29)21(31)26-27-22(32)20-12-8-5-9-14-30(20)23(33)28-35-17-18-10-6-4-7-11-18/h4,6-7,10-11,19-20H,5,8-9,12-17H2,1-3H3,(H,26,31)(H,27,32)(H,28,33)/t19-,20+/m1/s1
InChIKeyAOZPJBIMRIFQDU-UXHICEINSA-N
MW503.60 g/mol
LogP2.48
Rot. Bonds5

About tert-butyl (3R)-3-[[[(2S)-1-(phenylmethoxycarbamoyl)azepane-2-carbonyl]amino]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[[[(2S)-1-(phenylmethoxycarbamoyl)azepane-2-carbonyl]amino]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 163429155) has the molecular formula C25H37N5O6 and a molecular weight of 503.60 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[[(2S)-1-(phenylmethoxycarbamoyl)azepane-2-carbonyl]amino]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[[(2S)-1-(phenylmethoxycarbamoyl)azepane-2-carbonyl]amino]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID163429155
Molecular FormulaC25H37N5O6
Molecular Weight503.60 g/mol
Exact Mass503.27
IUPAC Nametert-butyl (3R)-3-[[[(2S)-1-(phenylmethoxycarbamoyl)azepane-2-carbonyl]amino]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](C(=O)NNC(=O)[C@@H]2CCCCCN2C(=O)NOCc2ccccc2)C1
InChIInChI=1S/C25H37N5O6/c1-25(2,3)36-24(34)29-15-13-19(16-29)21(31)26-27-22(32)20-12-8-5-9-14-30(20)23(33)28-35-17-18-10-6-4-7-11-18/h4,6-7,10-11,19-20H,5,8-9,12-17H2,1-3H3,(H,26,31)(H,27,32)(H,28,33)/t19-,20+/m1/s1
InChIKeyAOZPJBIMRIFQDU-UXHICEINSA-N
XLogP2.48
TPSA129.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[[(2S)-1-(phenylmethoxycarbamoyl)azepane-2-carbonyl]amino]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[[(2S)-1-(phenylmethoxycarbamoyl)azepane-2-carbonyl]amino]carbamoyl]pyrrolidine-1-carboxylate (CID 163429155) is tert-butyl (3R)-3-[[[(2S)-1-(phenylmethoxycarbamoyl)azepane-2-carbonyl]amino]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[[(2S)-1-(phenylmethoxycarbamoyl)azepane-2-carbonyl]amino]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[[(2S)-1-(phenylmethoxycarbamoyl)azepane-2-carbonyl]amino]carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](C(=O)NNC(=O)[C@@H]2CCCCCN2C(=O)NOCc2ccccc2)C1.
What is the InChIKey of tert-butyl (3R)-3-[[[(2S)-1-(phenylmethoxycarbamoyl)azepane-2-carbonyl]amino]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is AOZPJBIMRIFQDU-UXHICEINSA-N. The full InChI is InChI=1S/C25H37N5O6/c1-25(2,3)36-24(34)29-15-13-19(16-29)21(31)26-27-22(32)20-12-8-5-9-14-30(20)23(33)28-35-17-18-10-6-4-7-11-18/h4,6-7,10-11,19-20H,5,8-9,12-17H2,1-3H3,(H,26,31)(H,27,32)(H,28,33)/t19-,20+/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[[(2S)-1-(phenylmethoxycarbamoyl)azepane-2-carbonyl]amino]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[[[(2S)-1-(phenylmethoxycarbamoyl)azepane-2-carbonyl]amino]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 503.60 g/mol, XLogP of 2.48, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[[(2S)-1-(phenylmethoxycarbamoyl)azepane-2-carbonyl]amino]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 163429155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).