tert-butyl N-[(2S)-1-[[1-[[(4S,5S,7R)-8-[[1-(2,3-dihydro-1H-inden-2-ylamino)-4-methyl-1-oxopentan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C40H67N5O7S — CID 163491382

IUPACtert-butyl N-[(2S)-1-[[1-[[(4S,5S,7R)-8-[[1-(2,3-dihydro-1H-inden-2-ylamino)-4-methyl-1-oxopentan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCSCCC(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)NC(CC(C)C)C(=O)NC1Cc2ccccc2C1
InChIInChI=1S/C40H67N5O7S/c1-23(2)18-31(43-36(48)30(16-17-53-11)42-38(50)34(25(5)6)45-39(51)52-40(8,9)10)33(46)20-26(7)35(47)44-32(19-24(3)4)37(49)41-29-21-27-14-12-13-15-28(27)22-29/h12-15,23-26,29-34,46H,16-22H2,1-11H3,(H,41,49)(H,42,50)(H,43,48)(H,44,47)(H,45,51)/t26-,30?,31+,32?,33+,34+/m1/s1
InChIKeyCMXODCQVPJJBNJ-XSRRNBFUSA-N
MW762.07 g/mol
LogP4.51
Rot. Bonds20

About tert-butyl N-[(2S)-1-[[1-[[(4S,5S,7R)-8-[[1-(2,3-dihydro-1H-inden-2-ylamino)-4-methyl-1-oxopentan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[1-[[(4S,5S,7R)-8-[[1-(2,3-dihydro-1H-inden-2-ylamino)-4-methyl-1-oxopentan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 163491382) has the molecular formula C40H67N5O7S and a molecular weight of 762.07 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[1-[[(4S,5S,7R)-8-[[1-(2,3-dihydro-1H-inden-2-ylamino)-4-methyl-1-oxopentan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[1-[[(4S,5S,7R)-8-[[1-(2,3-dihydro-1H-inden-2-ylamino)-4-methyl-1-oxopentan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID163491382
Molecular FormulaC40H67N5O7S
Molecular Weight762.07 g/mol
Exact Mass761.48
IUPAC Nametert-butyl N-[(2S)-1-[[1-[[(4S,5S,7R)-8-[[1-(2,3-dihydro-1H-inden-2-ylamino)-4-methyl-1-oxopentan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCSCCC(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)NC(CC(C)C)C(=O)NC1Cc2ccccc2C1
InChIInChI=1S/C40H67N5O7S/c1-23(2)18-31(43-36(48)30(16-17-53-11)42-38(50)34(25(5)6)45-39(51)52-40(8,9)10)33(46)20-26(7)35(47)44-32(19-24(3)4)37(49)41-29-21-27-14-12-13-15-28(27)22-29/h12-15,23-26,29-34,46H,16-22H2,1-11H3,(H,41,49)(H,42,50)(H,43,48)(H,44,47)(H,45,51)/t26-,30?,31+,32?,33+,34+/m1/s1
InChIKeyCMXODCQVPJJBNJ-XSRRNBFUSA-N
XLogP4.51
TPSA174.96 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.07
LogP ≤ 54.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(2S)-1-[[1-[[(4S,5S,7R)-8-[[1-(2,3-dihydro-1H-inden-2-ylamino)-4-methyl-1-oxopentan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2S)-1-[[1-[[(4S)-7-[[1-(benzylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-hydroxy-2,9-dimethyldecan-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 10078868
tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-5-hydroxy-8-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2,7-dimethyl-8-oxooctan-4-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59066999
tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-8-[[(2R,3R)-1-(benzylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate;tert-butyl N-[(2S,3S)-1-[[(2S)-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 160888755
tert-butyl N-[(2R)-1-(2,3-dihydro-1H-inden-2-ylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 97354698
tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-(2-methylpropylamino)-8-oxooctan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 46206063
tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-4-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-8-oxooctan-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;bis(pyridin-4-ylmethyl N-[(2R)-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate)
CID 159421137
(2R)-2-[[(2R)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 124528142
(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-methylsulfanylbutanoic acid
CID 71374557
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-6-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-1,3-dihydroxy-5-methyl-6-oxohexan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-8-[[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-8-oxooctan-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate;(3,5-dimethylpyrazol-1-yl)methyl N-[(2S)-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate;(3,5-dimethylpyrazol-1-yl)methyl N-[(2S)-1-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 162042208
tert-butyl N-[(2S)-1-[[2-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-2-oxo-1-[(3S)-oxolan-3-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 70327816
methyl (2S)-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-methylsulfanylbutanoate
CID 15602546
methyl (2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-methylsulfanylbutanoate
CID 11291837

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[1-[[(4S,5S,7R)-8-[[1-(2,3-dihydro-1H-inden-2-ylamino)-4-methyl-1-oxopentan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[1-[[(4S,5S,7R)-8-[[1-(2,3-dihydro-1H-inden-2-ylamino)-4-methyl-1-oxopentan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 163491382) is tert-butyl N-[(2S)-1-[[1-[[(4S,5S,7R)-8-[[1-(2,3-dihydro-1H-inden-2-ylamino)-4-methyl-1-oxopentan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[1-[[(4S,5S,7R)-8-[[1-(2,3-dihydro-1H-inden-2-ylamino)-4-methyl-1-oxopentan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[1-[[(4S,5S,7R)-8-[[1-(2,3-dihydro-1H-inden-2-ylamino)-4-methyl-1-oxopentan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CSCCC(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)NC(CC(C)C)C(=O)NC1Cc2ccccc2C1.
What is the InChIKey of tert-butyl N-[(2S)-1-[[1-[[(4S,5S,7R)-8-[[1-(2,3-dihydro-1H-inden-2-ylamino)-4-methyl-1-oxopentan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is CMXODCQVPJJBNJ-XSRRNBFUSA-N. The full InChI is InChI=1S/C40H67N5O7S/c1-23(2)18-31(43-36(48)30(16-17-53-11)42-38(50)34(25(5)6)45-39(51)52-40(8,9)10)33(46)20-26(7)35(47)44-32(19-24(3)4)37(49)41-29-21-27-14-12-13-15-28(27)22-29/h12-15,23-26,29-34,46H,16-22H2,1-11H3,(H,41,49)(H,42,50)(H,43,48)(H,44,47)(H,45,51)/t26-,30?,31+,32?,33+,34+/m1/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[1-[[(4S,5S,7R)-8-[[1-(2,3-dihydro-1H-inden-2-ylamino)-4-methyl-1-oxopentan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[1-[[(4S,5S,7R)-8-[[1-(2,3-dihydro-1H-inden-2-ylamino)-4-methyl-1-oxopentan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 762.07 g/mol, XLogP of 4.51, 20 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[1-[[(4S,5S,7R)-8-[[1-(2,3-dihydro-1H-inden-2-ylamino)-4-methyl-1-oxopentan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 163491382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).