tert-butyl N-[(2S,3R)-1-[[(2S)-1-[[(2S,3S,5R)-3-hydroxy-5-methyl-6-[[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate

C38H58N6O7 — CID 56679223

IUPACtert-butyl N-[(2S,3R)-1-[[(2S)-1-[[(2S,3S,5R)-3-hydroxy-5-methyl-6-[[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccncc1)C(C)C
InChIInChI=1S/C38H58N6O7/c1-10-24(4)32(44-37(50)51-38(7,8)9)36(49)41-26(6)34(47)42-29(21-27-14-12-11-13-15-27)30(45)20-25(5)33(46)43-31(23(2)3)35(48)40-22-28-16-18-39-19-17-28/h11-19,23-26,29-32,45H,10,20-22H2,1-9H3,(H,40,48)(H,41,49)(H,42,47)(H,43,46)(H,44,50)/t24-,25-,26+,29+,30+,31+,32+/m1/s1
InChIKeyPACREYHQMKNGGT-VHBSSOFISA-N
MW710.92 g/mol
LogP3.40
Rot. Bonds18

About tert-butyl N-[(2S,3R)-1-[[(2S)-1-[[(2S,3S,5R)-3-hydroxy-5-methyl-6-[[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[(2S,3R)-1-[[(2S)-1-[[(2S,3S,5R)-3-hydroxy-5-methyl-6-[[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 56679223) has the molecular formula C38H58N6O7 and a molecular weight of 710.92 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-1-[[(2S)-1-[[(2S,3S,5R)-3-hydroxy-5-methyl-6-[[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-1-[[(2S)-1-[[(2S,3S,5R)-3-hydroxy-5-methyl-6-[[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
PubChem CID56679223
Molecular FormulaC38H58N6O7
Molecular Weight710.92 g/mol
Exact Mass710.44
IUPAC Nametert-butyl N-[(2S,3R)-1-[[(2S)-1-[[(2S,3S,5R)-3-hydroxy-5-methyl-6-[[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccncc1)C(C)C
InChIInChI=1S/C38H58N6O7/c1-10-24(4)32(44-37(50)51-38(7,8)9)36(49)41-26(6)34(47)42-29(21-27-14-12-11-13-15-27)30(45)20-25(5)33(46)43-31(23(2)3)35(48)40-22-28-16-18-39-19-17-28/h11-19,23-26,29-32,45H,10,20-22H2,1-9H3,(H,40,48)(H,41,49)(H,42,47)(H,43,46)(H,44,50)/t24-,25-,26+,29+,30+,31+,32+/m1/s1
InChIKeyPACREYHQMKNGGT-VHBSSOFISA-N
XLogP3.40
TPSA187.85 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.92
LogP ≤ 53.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(2S,3R)-1-[[(2S)-1-[[(2S,3S,5R)-3-hydroxy-5-methyl-6-[[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

Statine-like inhibitor A
CID 6539218
Methyl N-[(2s)-1-[[(2s,3s,5s)-5-[[(2s)-2-(Methoxycarbonylamino)-3,3-Dimethyl-Butanoyl]amino]-3-Oxidanyl-6-Phenyl-1-(4-Pyridin-3-Ylphenyl)hexan-2-Yl]amino]-3,3-Dimethyl-1-Oxidanylidene-Butan-2-Yl]carbamate
CID 56594228
pyrid-2-ylmethyl-Gly-Gln-Cha-Asp-Leu-Phe-OH
CID 166627772
(2S)-2-[[(2S)-2-(hexanoylamino)-3-pyridin-4-ylpropanoyl]amino]-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]hexanamide
CID 137644310
2,5,6,10,13-Pentaazatetradecanedioic acid, 3-(1,1-dimethylethyl)-8-hydroxy-12-(2-hydroxy-1,1-dimethylethyl)-4,11-dioxo-9-(phenylmethyl)-6-((4-(2-pyridinyl)phenyl)methyl)-, 1,14-dimethyl ester, (3S,8S,9S,12S)-
CID 71474000
12-Oxa-2,6,10-triazatetradecanoic acid, 4,8-dihydroxy-13,13-dimethyl-11-oxo-3-(phenylmethyl)-9-(4-pyridinylmethyl)-, 1,1-dimethylethyl ester, (3S-(3R*,4S*,8S*,9R*))-
CID 463273
benzyl N-[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(pyridin-4-ylmethoxy)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 5327450
Statine-like inhibitor 14
CID 6539219
tert-butyl N-[(1S)-1-{[(1S)-1-{[(2S,3S,5R)-3-hydroxy-5-methyl-5-{[(1S)-2-methyl-1-[(pyridin-4-ylmethyl)carbamoyl]propyl]carbamoyl}-1-phenylpentan-2-yl]carbamoyl}ethyl]carbamoyl}-2-methylpropyl]carbamate
CID 23644687
tert-butyl N-[(2S)-1-[(2S,5S)-5-[(1S,3R)-1-hydroxy-3-methyl-3-{[(1S)-2-methyl-1-[(pyridin-4-ylmethyl)carbamoyl]propyl]carbamoyl}propyl]-2-methyl-3-oxo-1,4-diazecan-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 23646332
H-Poa-ser-Gly-Phe-Leu-Thr-OH
CID 44439896
3-Hexanol derivative, 4
CID 57340693

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-1-[[(2S)-1-[[(2S,3S,5R)-3-hydroxy-5-methyl-6-[[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R)-1-[[(2S)-1-[[(2S,3S,5R)-3-hydroxy-5-methyl-6-[[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 56679223) is tert-butyl N-[(2S,3R)-1-[[(2S)-1-[[(2S,3S,5R)-3-hydroxy-5-methyl-6-[[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R)-1-[[(2S)-1-[[(2S,3S,5R)-3-hydroxy-5-methyl-6-[[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R)-1-[[(2S)-1-[[(2S,3S,5R)-3-hydroxy-5-methyl-6-[[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccncc1)C(C)C.
What is the InChIKey of tert-butyl N-[(2S,3R)-1-[[(2S)-1-[[(2S,3S,5R)-3-hydroxy-5-methyl-6-[[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is PACREYHQMKNGGT-VHBSSOFISA-N. The full InChI is InChI=1S/C38H58N6O7/c1-10-24(4)32(44-37(50)51-38(7,8)9)36(49)41-26(6)34(47)42-29(21-27-14-12-11-13-15-27)30(45)20-25(5)33(46)43-31(23(2)3)35(48)40-22-28-16-18-39-19-17-28/h11-19,23-26,29-32,45H,10,20-22H2,1-9H3,(H,40,48)(H,41,49)(H,42,47)(H,43,46)(H,44,50)/t24-,25-,26+,29+,30+,31+,32+/m1/s1.
What are the key properties of tert-butyl N-[(2S,3R)-1-[[(2S)-1-[[(2S,3S,5R)-3-hydroxy-5-methyl-6-[[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[(2S,3R)-1-[[(2S)-1-[[(2S,3S,5R)-3-hydroxy-5-methyl-6-[[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 710.92 g/mol, XLogP of 3.40, 18 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R)-1-[[(2S)-1-[[(2S,3S,5R)-3-hydroxy-5-methyl-6-[[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 56679223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).