tert-butyl N-[(2S,3S,5R)-6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate

C27H37N3O5 — CID 5479271

IUPACtert-butyl N-[(2S,3S,5R)-6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
SMILESC[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(N)=O
InChIInChI=1S/C27H37N3O5/c1-18(24(28)32)29-25(33)21(15-19-11-7-5-8-12-19)17-23(31)22(16-20-13-9-6-10-14-20)30-26(34)35-27(2,3)4/h5-14,18,21-23,31H,15-17H2,1-4H3,(H2,28,32)(H,29,33)(H,30,34)/t18-,21+,22-,23-/m0/s1
InChIKeyDQSHGZUSIDYAHS-AWDZXFJFSA-N
MW483.61 g/mol
LogP2.72
Rot. Bonds11

About tert-butyl N-[(2S,3S,5R)-6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate

tert-butyl N-[(2S,3S,5R)-6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate (PubChem CID 5479271) has the molecular formula C27H37N3O5 and a molecular weight of 483.61 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S,5R)-6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S,5R)-6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
PubChem CID5479271
Molecular FormulaC27H37N3O5
Molecular Weight483.61 g/mol
Exact Mass483.27
IUPAC Nametert-butyl N-[(2S,3S,5R)-6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
SMILESC[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(N)=O
InChIInChI=1S/C27H37N3O5/c1-18(24(28)32)29-25(33)21(15-19-11-7-5-8-12-19)17-23(31)22(16-20-13-9-6-10-14-20)30-26(34)35-27(2,3)4/h5-14,18,21-23,31H,15-17H2,1-4H3,(H2,28,32)(H,29,33)(H,30,34)/t18-,21+,22-,23-/m0/s1
InChIKeyDQSHGZUSIDYAHS-AWDZXFJFSA-N
XLogP2.72
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.61
LogP ≤ 52.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2S,3S,5R)-6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2S,3S,5R)-6-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
CID 70048025
tert-butyl N-[(2S,3R)-6-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
CID 134692744
tert-butyl N-[(2S,3R,5R)-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
CID 102037504
tert-butyl N-[(2S)-3-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-2-benzyl-3-oxopropyl]carbamate
CID 101125386
(2S,4S,5S)-2-benzyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
CID 10070341
tert-butyl N-[(2R,3R,5R)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 15428321
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,3S,5R)-5-benzyl-6-[[(2S)-1-[3-(dimethylamino)propylamino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
CID 5479287
tert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[(2S)-1-[3-(dimethylamino)propylamino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
CID 5479288
tert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[(2S,3S)-1-[3-(dimethylamino)propylamino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
CID 15693472
2-amino-3-phenylpropanamide;2-[[(2R,4S,5S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(naphthalen-2-ylmethyl)-6-phenylhexanoyl]amino]-4-methylpentanoic acid
CID 70065298
tert-butyl N-[(2S,3R)-3-hydroxy-4-(2-methylbutan-2-ylamino)-1-phenylbutan-2-yl]carbamate
CID 69429687

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S,5R)-6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S,5R)-6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate (CID 5479271) is tert-butyl N-[(2S,3S,5R)-6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S,5R)-6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S,5R)-6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate is C[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(N)=O.
What is the InChIKey of tert-butyl N-[(2S,3S,5R)-6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate?
The InChIKey is DQSHGZUSIDYAHS-AWDZXFJFSA-N. The full InChI is InChI=1S/C27H37N3O5/c1-18(24(28)32)29-25(33)21(15-19-11-7-5-8-12-19)17-23(31)22(16-20-13-9-6-10-14-20)30-26(34)35-27(2,3)4/h5-14,18,21-23,31H,15-17H2,1-4H3,(H2,28,32)(H,29,33)(H,30,34)/t18-,21+,22-,23-/m0/s1.
What are the key properties of tert-butyl N-[(2S,3S,5R)-6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate?
tert-butyl N-[(2S,3S,5R)-6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate has a molecular weight of 483.61 g/mol, XLogP of 2.72, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S,5R)-6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate is sourced from PubChem (CID 5479271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).