tert-butyl N-[amino-[4-(diethylamino)phenyl]methyl]-N-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]amino]-4-phenylbutyl]carbamate

C34H53N5O6 — CID 172811130

IUPACtert-butyl N-[amino-[4-(diethylamino)phenyl]methyl]-N-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]amino]-4-phenylbutyl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)OC)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(C(=O)OC(C)(C)C)C(N)c1ccc(N(CC)CC)cc1
InChIInChI=1S/C34H53N5O6/c1-9-23(4)29(37-32(42)44-8)31(41)36-27(21-24-15-13-12-14-16-24)28(40)22-39(33(43)45-34(5,6)7)30(35)25-17-19-26(20-18-25)38(10-2)11-3/h12-20,23,27-30,40H,9-11,21-22,35H2,1-8H3,(H,36,41)(H,37,42)/t23-,27-,28-,29-,30?/m0/s1
InChIKeySEPYAOORXADCJP-AECGERMISA-N
MW627.83 g/mol
LogP4.59
Rot. Bonds15

About tert-butyl N-[amino-[4-(diethylamino)phenyl]methyl]-N-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]amino]-4-phenylbutyl]carbamate

tert-butyl N-[amino-[4-(diethylamino)phenyl]methyl]-N-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]amino]-4-phenylbutyl]carbamate (PubChem CID 172811130) has the molecular formula C34H53N5O6 and a molecular weight of 627.83 g/mol. Its IUPAC name is tert-butyl N-[amino-[4-(diethylamino)phenyl]methyl]-N-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]amino]-4-phenylbutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[amino-[4-(diethylamino)phenyl]methyl]-N-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]amino]-4-phenylbutyl]carbamate
PubChem CID172811130
Molecular FormulaC34H53N5O6
Molecular Weight627.83 g/mol
Exact Mass627.40
IUPAC Nametert-butyl N-[amino-[4-(diethylamino)phenyl]methyl]-N-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]amino]-4-phenylbutyl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)OC)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(C(=O)OC(C)(C)C)C(N)c1ccc(N(CC)CC)cc1
InChIInChI=1S/C34H53N5O6/c1-9-23(4)29(37-32(42)44-8)31(41)36-27(21-24-15-13-12-14-16-24)28(40)22-39(33(43)45-34(5,6)7)30(35)25-17-19-26(20-18-25)38(10-2)11-3/h12-20,23,27-30,40H,9-11,21-22,35H2,1-8H3,(H,36,41)(H,37,42)/t23-,27-,28-,29-,30?/m0/s1
InChIKeySEPYAOORXADCJP-AECGERMISA-N
XLogP4.59
TPSA146.46 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.83
LogP ≤ 54.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze tert-butyl N-[amino-[4-(diethylamino)phenyl]methyl]-N-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]amino]-4-phenylbutyl]carbamate with MolForge

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Related Compounds

methyl N-[(2S)-1-[[(3S)-3-hydroxy-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59954567
tert-butyl N-[(2S,3S)-1-[[(3R)-4-[butyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 90957680
methyl (2S)-2-[[(2R,3R)-2-[[(2R)-2-[[(3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoate
CID 10556680
methyl N-[(2S)-1-[[(2S,3S)-4-[[amino-[4-(1,3-thiazol-5-yl)phenyl]methyl]-[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 86753455
2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 14256958
benzyl N-[(2S)-1-[[(2S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-1,5-diphenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 3011040
methyl N-[(2S,3S)-1-[2-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-benzylhydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamate
CID 91460602
benzyl 2-[[2-[[3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
CID 123810124
benzyl (2S)-2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
CID 90070539
methyl N-[(2S,3S)-1-[[(2S,3S)-4-[amino-[[4-(1,3-thiazol-5-yl)phenyl]methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 66578001
tert-butyl N-[(2S,3S)-3-hydroxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 10813492
tert-butyl 2-[[2-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-methylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18020855

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[amino-[4-(diethylamino)phenyl]methyl]-N-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]amino]-4-phenylbutyl]carbamate?
The IUPAC name of tert-butyl N-[amino-[4-(diethylamino)phenyl]methyl]-N-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]amino]-4-phenylbutyl]carbamate (CID 172811130) is tert-butyl N-[amino-[4-(diethylamino)phenyl]methyl]-N-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]amino]-4-phenylbutyl]carbamate.
What is the SMILES notation for tert-butyl N-[amino-[4-(diethylamino)phenyl]methyl]-N-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]amino]-4-phenylbutyl]carbamate?
The canonical SMILES for tert-butyl N-[amino-[4-(diethylamino)phenyl]methyl]-N-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]amino]-4-phenylbutyl]carbamate is CC[C@H](C)[C@H](NC(=O)OC)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(C(=O)OC(C)(C)C)C(N)c1ccc(N(CC)CC)cc1.
What is the InChIKey of tert-butyl N-[amino-[4-(diethylamino)phenyl]methyl]-N-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]amino]-4-phenylbutyl]carbamate?
The InChIKey is SEPYAOORXADCJP-AECGERMISA-N. The full InChI is InChI=1S/C34H53N5O6/c1-9-23(4)29(37-32(42)44-8)31(41)36-27(21-24-15-13-12-14-16-24)28(40)22-39(33(43)45-34(5,6)7)30(35)25-17-19-26(20-18-25)38(10-2)11-3/h12-20,23,27-30,40H,9-11,21-22,35H2,1-8H3,(H,36,41)(H,37,42)/t23-,27-,28-,29-,30?/m0/s1.
What are the key properties of tert-butyl N-[amino-[4-(diethylamino)phenyl]methyl]-N-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]amino]-4-phenylbutyl]carbamate?
tert-butyl N-[amino-[4-(diethylamino)phenyl]methyl]-N-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]amino]-4-phenylbutyl]carbamate has a molecular weight of 627.83 g/mol, XLogP of 4.59, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[amino-[4-(diethylamino)phenyl]methyl]-N-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]amino]-4-phenylbutyl]carbamate is sourced from PubChem (CID 172811130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).