tert-butyl N-[(2S)-1-[[(2S)-1-(3-azidopropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C26H34N6O4 — CID 153408905

IUPACtert-butyl N-[(2S)-1-[[(2S)-1-(3-azidopropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCN=[N+]=[N-]
InChIInChI=1S/C26H34N6O4/c1-26(2,3)36-25(35)31-22(18-20-13-8-5-9-14-20)24(34)30-21(17-19-11-6-4-7-12-19)23(33)28-15-10-16-29-32-27/h4-9,11-14,21-22H,10,15-18H2,1-3H3,(H,28,33)(H,30,34)(H,31,35)/t21-,22-/m0/s1
InChIKeyRFVPPFNXQGHKNW-VXKWHMMOSA-N
MW494.60 g/mol
LogP3.67
Rot. Bonds12

About tert-butyl N-[(2S)-1-[[(2S)-1-(3-azidopropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2S)-1-(3-azidopropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 153408905) has the molecular formula C26H34N6O4 and a molecular weight of 494.60 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-(3-azidopropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(2S)-1-(3-azidopropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID153408905
Molecular FormulaC26H34N6O4
Molecular Weight494.60 g/mol
Exact Mass494.26
IUPAC Nametert-butyl N-[(2S)-1-[[(2S)-1-(3-azidopropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCN=[N+]=[N-]
InChIInChI=1S/C26H34N6O4/c1-26(2,3)36-25(35)31-22(18-20-13-8-5-9-14-20)24(34)30-21(17-19-11-6-4-7-12-19)23(33)28-15-10-16-29-32-27/h4-9,11-14,21-22H,10,15-18H2,1-3H3,(H,28,33)(H,30,34)(H,31,35)/t21-,22-/m0/s1
InChIKeyRFVPPFNXQGHKNW-VXKWHMMOSA-N
XLogP3.67
TPSA145.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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'}

Analyze tert-butyl N-[(2S)-1-[[(2S)-1-(3-azidopropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoic acid
CID 3819814
4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoate
CID 7127595
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 14020970
tert-butyl (2S)-2-[[(2S)-2-[[(2R)-2-(2-azidoethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 89223571
2,3-bis[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoic acid
CID 21148026
tert-butyl N-[(2R)-1-[3-[3-[[(2R)-2-methyl-3-phenylpropanoyl]amino]propylamino]propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 129148810
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]hexanoate
CID 100984340
tert-butyl N-[(2S)-1-[[(Z)-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]hex-3-enyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 102207573
tert-butyl N-[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 102407295
tert-butyl N-[(2S)-1-[[(2R)-1-(2-hydroxyethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 68743989
tert-butyl N-[(2S)-1-[[(2S)-1-(2-hydroxyethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 68743211

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-(3-azidopropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-(3-azidopropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 153408905) is tert-butyl N-[(2S)-1-[[(2S)-1-(3-azidopropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-1-(3-azidopropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-1-(3-azidopropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCN=[N+]=[N-].
What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-1-(3-azidopropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is RFVPPFNXQGHKNW-VXKWHMMOSA-N. The full InChI is InChI=1S/C26H34N6O4/c1-26(2,3)36-25(35)31-22(18-20-13-8-5-9-14-20)24(34)30-21(17-19-11-6-4-7-12-19)23(33)28-15-10-16-29-32-27/h4-9,11-14,21-22H,10,15-18H2,1-3H3,(H,28,33)(H,30,34)(H,31,35)/t21-,22-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-(3-azidopropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(2S)-1-(3-azidopropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 494.60 g/mol, XLogP of 3.67, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(2S)-1-(3-azidopropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 153408905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).