benzyl 2-[[(2S)-2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]pentanoyl]amino]acetate

C30H43N7O8S — CID 10723037

IUPACbenzyl 2-[[(2S)-2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]pentanoyl]amino]acetate
SMILESCc1cc(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)CNC(=O)[C@@H](N)[C@@H](C)O)C(=O)NCC(=O)OCc2ccccc2)c(C)c1
InChIInChI=1S/C30H43N7O8S/c1-18-13-19(2)27(20(3)14-18)46(43,44)37-30(32)33-12-8-11-23(36-24(39)15-34-29(42)26(31)21(4)38)28(41)35-16-25(40)45-17-22-9-6-5-7-10-22/h5-7,9-10,13-14,21,23,26,38H,8,11-12,15-17,31H2,1-4H3,(H,34,42)(H,35,41)(H,36,39)(H3,32,33,37)/t21-,23+,26+/m1/s1
InChIKeyQWNOYBAIKPVVHG-JJTGBXKASA-N
MW661.78 g/mol
LogP-0.85
Rot. Bonds16

About benzyl 2-[[(2S)-2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]pentanoyl]amino]acetate

benzyl 2-[[(2S)-2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]pentanoyl]amino]acetate (PubChem CID 10723037) has the molecular formula C30H43N7O8S and a molecular weight of 661.78 g/mol. Its IUPAC name is benzyl 2-[[(2S)-2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]pentanoyl]amino]acetate.

Molecular Properties

Compound Namebenzyl 2-[[(2S)-2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]pentanoyl]amino]acetate
PubChem CID10723037
Molecular FormulaC30H43N7O8S
Molecular Weight661.78 g/mol
Exact Mass661.29
IUPAC Namebenzyl 2-[[(2S)-2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]pentanoyl]amino]acetate
SMILESCc1cc(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)CNC(=O)[C@@H](N)[C@@H](C)O)C(=O)NCC(=O)OCc2ccccc2)c(C)c1
InChIInChI=1S/C30H43N7O8S/c1-18-13-19(2)27(20(3)14-18)46(43,44)37-30(32)33-12-8-11-23(36-24(39)15-34-29(42)26(31)21(4)38)28(41)35-16-25(40)45-17-22-9-6-5-7-10-22/h5-7,9-10,13-14,21,23,26,38H,8,11-12,15-17,31H2,1-4H3,(H,34,42)(H,35,41)(H,36,39)(H3,32,33,37)/t21-,23+,26+/m1/s1
InChIKeyQWNOYBAIKPVVHG-JJTGBXKASA-N
XLogP-0.85
TPSA244.40 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.78
LogP ≤ 5-0.85
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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'}

Analyze benzyl 2-[[(2S)-2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]pentanoyl]amino]acetate with MolForge

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Related Compounds

benzyl 2-[[(2S)-2-[[(2S)-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-methylbutanoyl]amino]acetate
CID 10676217
benzyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetate
CID 10350601
methyl (2R,3R)-2-[[2-[[(2R)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]-3-hydroxybutanoate
CID 99638921
benzyl 2-[[(2R)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(benzylsulfonylamino)pentanoyl]amino]acetate
CID 15518378
5-[[5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-(carboxymethylamino)-1-oxopentan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 3774067
benzyl (2S)-2-[[(2S)-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[[(2S)-4-methyl-2-[[(2R)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 10080022
benzyl N-[(5S)-6-[[(2R)-1-[[(2S)-1-amino-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-oxopentan-2-yl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methoxycarbonylamino]-6-oxohexyl]carbamate
CID 10396220
5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 2802357
(2S)-2-[[(2S)-2-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 131713880
(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
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
benzyl N-[N'-[(4R)-5-[(2-amino-2-oxoethyl)amino]-4-[(4-methylphenyl)sulfonylamino]-5-oxopentyl]carbamimidoyl]carbamate
CID 26791358

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[(2S)-2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]pentanoyl]amino]acetate?
The IUPAC name of benzyl 2-[[(2S)-2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]pentanoyl]amino]acetate (CID 10723037) is benzyl 2-[[(2S)-2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]pentanoyl]amino]acetate.
What is the SMILES notation for benzyl 2-[[(2S)-2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]pentanoyl]amino]acetate?
The canonical SMILES for benzyl 2-[[(2S)-2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]pentanoyl]amino]acetate is Cc1cc(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)CNC(=O)[C@@H](N)[C@@H](C)O)C(=O)NCC(=O)OCc2ccccc2)c(C)c1.
What is the InChIKey of benzyl 2-[[(2S)-2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]pentanoyl]amino]acetate?
The InChIKey is QWNOYBAIKPVVHG-JJTGBXKASA-N. The full InChI is InChI=1S/C30H43N7O8S/c1-18-13-19(2)27(20(3)14-18)46(43,44)37-30(32)33-12-8-11-23(36-24(39)15-34-29(42)26(31)21(4)38)28(41)35-16-25(40)45-17-22-9-6-5-7-10-22/h5-7,9-10,13-14,21,23,26,38H,8,11-12,15-17,31H2,1-4H3,(H,34,42)(H,35,41)(H,36,39)(H3,32,33,37)/t21-,23+,26+/m1/s1.
What are the key properties of benzyl 2-[[(2S)-2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]pentanoyl]amino]acetate?
benzyl 2-[[(2S)-2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]pentanoyl]amino]acetate has a molecular weight of 661.78 g/mol, XLogP of -0.85, 16 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[(2S)-2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]pentanoyl]amino]acetate is sourced from PubChem (CID 10723037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).