tert-butyl N-[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-[2-(1H-indol-3-yl)ethylamino]-1-oxopentan-2-yl]-N-methylcarbamate

C29H40N6O5S — CID 58658509

IUPACtert-butyl N-[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-[2-(1H-indol-3-yl)ethylamino]-1-oxopentan-2-yl]-N-methylcarbamate
SMILESCc1ccc(S(=O)(=O)N/C(N)=N/CCC[C@@H](C(=O)NCCc2c[nH]c3ccccc23)N(C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C29H40N6O5S/c1-20-12-14-22(15-13-20)41(38,39)34-27(30)32-17-8-11-25(35(5)28(37)40-29(2,3)4)26(36)31-18-16-21-19-33-24-10-7-6-9-23(21)24/h6-7,9-10,12-15,19,25,33H,8,11,16-18H2,1-5H3,(H,31,36)(H3,30,32,34)/t25-/m0/s1
InChIKeySWOABCBYBXFCFS-VWLOTQADSA-N
MW584.74 g/mol
LogP3.44
Rot. Bonds11

About tert-butyl N-[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-[2-(1H-indol-3-yl)ethylamino]-1-oxopentan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-[2-(1H-indol-3-yl)ethylamino]-1-oxopentan-2-yl]-N-methylcarbamate (PubChem CID 58658509) has the molecular formula C29H40N6O5S and a molecular weight of 584.74 g/mol. Its IUPAC name is tert-butyl N-[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-[2-(1H-indol-3-yl)ethylamino]-1-oxopentan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-[2-(1H-indol-3-yl)ethylamino]-1-oxopentan-2-yl]-N-methylcarbamate
PubChem CID58658509
Molecular FormulaC29H40N6O5S
Molecular Weight584.74 g/mol
Exact Mass584.28
IUPAC Nametert-butyl N-[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-[2-(1H-indol-3-yl)ethylamino]-1-oxopentan-2-yl]-N-methylcarbamate
SMILESCc1ccc(S(=O)(=O)N/C(N)=N/CCC[C@@H](C(=O)NCCc2c[nH]c3ccccc23)N(C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C29H40N6O5S/c1-20-12-14-22(15-13-20)41(38,39)34-27(30)32-17-8-11-25(35(5)28(37)40-29(2,3)4)26(36)31-18-16-21-19-33-24-10-7-6-9-23(21)24/h6-7,9-10,12-15,19,25,33H,8,11,16-18H2,1-5H3,(H,31,36)(H3,30,32,34)/t25-/m0/s1
InChIKeySWOABCBYBXFCFS-VWLOTQADSA-N
XLogP3.44
TPSA158.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.74
LogP ≤ 53.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-N-[4-[3-[[(2R)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[[2-(1H-indol-3-yl)acetyl]amino]pentanoyl]amino]propylamino]butyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]pentanamide
CID 11829183
(2R)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-N-[4-[3-[[(2R)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[[2-(5-bromo-1H-indol-3-yl)acetyl]amino]pentanoyl]amino]propylamino]butyl]-2-[[2-(5-bromo-1H-indol-3-yl)acetyl]amino]pentanamide
CID 11768403
2-[[(2S)-2-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 175765671
2-[3-(1H-indol-3-yl)propyl]-1-(4-methylphenyl)guanidine
CID 111806458
(2S,3S)-2-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-methylpentanoic acid
CID 131716234
prop-2-enyl (2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]pentanoate
CID 170899798
(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-[4-[3-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]pentanoyl]amino]propylamino]butyl]-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]pentanamide
CID 11136986
4-(1H-indol-3-yl)-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]butanamide
CID 33338058
1-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine
CID 86812869
(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2,2-diphenylacetyl)amino]pentanoic acid
CID 3010413
N-(4-chloropentyl)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 155169179
tert-butyl N-[(2R)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 131713786

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-[2-(1H-indol-3-yl)ethylamino]-1-oxopentan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-[2-(1H-indol-3-yl)ethylamino]-1-oxopentan-2-yl]-N-methylcarbamate (CID 58658509) is tert-butyl N-[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-[2-(1H-indol-3-yl)ethylamino]-1-oxopentan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-[2-(1H-indol-3-yl)ethylamino]-1-oxopentan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-[2-(1H-indol-3-yl)ethylamino]-1-oxopentan-2-yl]-N-methylcarbamate is Cc1ccc(S(=O)(=O)N/C(N)=N/CCC[C@@H](C(=O)NCCc2c[nH]c3ccccc23)N(C)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-[2-(1H-indol-3-yl)ethylamino]-1-oxopentan-2-yl]-N-methylcarbamate?
The InChIKey is SWOABCBYBXFCFS-VWLOTQADSA-N. The full InChI is InChI=1S/C29H40N6O5S/c1-20-12-14-22(15-13-20)41(38,39)34-27(30)32-17-8-11-25(35(5)28(37)40-29(2,3)4)26(36)31-18-16-21-19-33-24-10-7-6-9-23(21)24/h6-7,9-10,12-15,19,25,33H,8,11,16-18H2,1-5H3,(H,31,36)(H3,30,32,34)/t25-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-[2-(1H-indol-3-yl)ethylamino]-1-oxopentan-2-yl]-N-methylcarbamate?
tert-butyl N-[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-[2-(1H-indol-3-yl)ethylamino]-1-oxopentan-2-yl]-N-methylcarbamate has a molecular weight of 584.74 g/mol, XLogP of 3.44, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-[2-(1H-indol-3-yl)ethylamino]-1-oxopentan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 58658509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).