benzyl N-[(2S)-1-[[(2S)-6-amino-1-[[(2R)-1-[(4-methyl-2-oxochromen-7-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C34H45N5O7S — CID 56845567

IUPACbenzyl N-[(2S)-1-[[(2S)-6-amino-1-[[(2R)-1-[(4-methyl-2-oxochromen-7-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCSCC[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1
InChIInChI=1S/C34H45N5O7S/c1-21(2)30(39-34(44)45-20-23-10-6-5-7-11-23)33(43)38-26(12-8-9-16-35)32(42)37-27(15-17-47-4)31(41)36-24-13-14-25-22(3)18-29(40)46-28(25)19-24/h5-7,10-11,13-14,18-19,21,26-27,30H,8-9,12,15-17,20,35H2,1-4H3,(H,36,41)(H,37,42)(H,38,43)(H,39,44)/t26-,27+,30-/m0/s1
InChIKeyQVSKZGQYQLYCFO-DURBRWELSA-N
MW667.83 g/mol
LogP3.84
Rot. Bonds17

About benzyl N-[(2S)-1-[[(2S)-6-amino-1-[[(2R)-1-[(4-methyl-2-oxochromen-7-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-6-amino-1-[[(2R)-1-[(4-methyl-2-oxochromen-7-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 56845567) has the molecular formula C34H45N5O7S and a molecular weight of 667.83 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-6-amino-1-[[(2R)-1-[(4-methyl-2-oxochromen-7-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(2S)-6-amino-1-[[(2R)-1-[(4-methyl-2-oxochromen-7-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID56845567
Molecular FormulaC34H45N5O7S
Molecular Weight667.83 g/mol
Exact Mass667.30
IUPAC Namebenzyl N-[(2S)-1-[[(2S)-6-amino-1-[[(2R)-1-[(4-methyl-2-oxochromen-7-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCSCC[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1
InChIInChI=1S/C34H45N5O7S/c1-21(2)30(39-34(44)45-20-23-10-6-5-7-11-23)33(43)38-26(12-8-9-16-35)32(42)37-27(15-17-47-4)31(41)36-24-13-14-25-22(3)18-29(40)46-28(25)19-24/h5-7,10-11,13-14,18-19,21,26-27,30H,8-9,12,15-17,20,35H2,1-4H3,(H,36,41)(H,37,42)(H,38,43)(H,39,44)/t26-,27+,30-/m0/s1
InChIKeyQVSKZGQYQLYCFO-DURBRWELSA-N
XLogP3.84
TPSA181.86 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.83
LogP ≤ 53.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze benzyl N-[(2S)-1-[[(2S)-6-amino-1-[[(2R)-1-[(4-methyl-2-oxochromen-7-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

benzyl N-[3-methyl-1-[[(2S)-1-[4-[(4-methyl-2-oxochromen-7-yl)carbamoyloxymethyl]anilino]-1-oxo-5-piperidin-1-ylpentan-2-yl]amino]-1-oxobutan-2-yl]carbamate
CID 130252104
benzyl N-[(2S)-1-[[(2S)-1-[(4-methyl-2-oxochromen-7-yl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 118336284
acetic acid;benzyl N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]carbamate;methane
CID 172873446
benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2R)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 94865727
benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate;hydrochloride
CID 102601636
(4S)-5-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 175766297
(4S)-5-[[(2S)-1-[[(2S)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 91873349
benzyl N-[(2S)-6-(dodecanoylamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]carbamate
CID 155513711
(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-N-(4-methyl-2-oxochromen-7-yl)hexanamide
CID 175734994
(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-amino-N-(4-methyl-2-oxochromen-7-yl)hexanamide
CID 90663056
(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]hexanamide
CID 90663057
[4-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-(4-methyl-2-oxochromen-7-yl)carbamate
CID 59800805

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-6-amino-1-[[(2R)-1-[(4-methyl-2-oxochromen-7-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(2S)-6-amino-1-[[(2R)-1-[(4-methyl-2-oxochromen-7-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 56845567) is benzyl N-[(2S)-1-[[(2S)-6-amino-1-[[(2R)-1-[(4-methyl-2-oxochromen-7-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-6-amino-1-[[(2R)-1-[(4-methyl-2-oxochromen-7-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-6-amino-1-[[(2R)-1-[(4-methyl-2-oxochromen-7-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CSCC[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1.
What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-6-amino-1-[[(2R)-1-[(4-methyl-2-oxochromen-7-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is QVSKZGQYQLYCFO-DURBRWELSA-N. The full InChI is InChI=1S/C34H45N5O7S/c1-21(2)30(39-34(44)45-20-23-10-6-5-7-11-23)33(43)38-26(12-8-9-16-35)32(42)37-27(15-17-47-4)31(41)36-24-13-14-25-22(3)18-29(40)46-28(25)19-24/h5-7,10-11,13-14,18-19,21,26-27,30H,8-9,12,15-17,20,35H2,1-4H3,(H,36,41)(H,37,42)(H,38,43)(H,39,44)/t26-,27+,30-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2S)-6-amino-1-[[(2R)-1-[(4-methyl-2-oxochromen-7-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(2S)-6-amino-1-[[(2R)-1-[(4-methyl-2-oxochromen-7-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 667.83 g/mol, XLogP of 3.84, 17 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(2S)-6-amino-1-[[(2R)-1-[(4-methyl-2-oxochromen-7-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 56845567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).