(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

C53H69N13O8S2 — CID 11829183

IUPAC(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
SMILESCc1ccc(S(=O)(=O)N/C(N)=N/CCC[C@@H](NC(=O)Cc2c[nH]c3ccccc23)C(=O)NCCCCNCCCNC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)NC(=O)Cc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C53H69N13O8S2/c1-36-18-22-40(23-19-36)75(71,72)65-52(54)59-29-9-16-46(63-48(67)32-38-34-61-44-14-5-3-12-42(38)44)50(69)57-28-8-7-26-56-27-11-31-58-51(70)47(64-49(68)33-39-35-62-45-15-6-4-13-43(39)45)17-10-30-60-53(55)66-76(73,74)41-24-20-37(2)21-25-41/h3-6,12-15,18-25,34-35,46-47,56,61-62H,7-11,16-17,26-33H2,1-2H3,(H,57,69)(H,58,70)(H,63,67)(H,64,68)(H3,54,59,65)(H3,55,60,66)/t46-,47-/m1/s1
InChIKeyJKDQJZHTGPMLSA-NZCKGYRVSA-N
MW1080.35 g/mol
LogP3.16
Rot. Bonds29

About (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

(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 (PubChem CID 11829183) has the molecular formula C53H69N13O8S2 and a molecular weight of 1080.35 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11829183
Molecular FormulaC53H69N13O8S2
Molecular Weight1080.35 g/mol
Exact Mass1079.48
IUPAC Name(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
SMILESCc1ccc(S(=O)(=O)N/C(N)=N/CCC[C@@H](NC(=O)Cc2c[nH]c3ccccc23)C(=O)NCCCCNCCCNC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)NC(=O)Cc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C53H69N13O8S2/c1-36-18-22-40(23-19-36)75(71,72)65-52(54)59-29-9-16-46(63-48(67)32-38-34-61-44-14-5-3-12-42(38)44)50(69)57-28-8-7-26-56-27-11-31-58-51(70)47(64-49(68)33-39-35-62-45-15-6-4-13-43(39)45)17-10-30-60-53(55)66-76(73,74)41-24-20-37(2)21-25-41/h3-6,12-15,18-25,34-35,46-47,56,61-62H,7-11,16-17,26-33H2,1-2H3,(H,57,69)(H,58,70)(H,63,67)(H,64,68)(H3,54,59,65)(H3,55,60,66)/t46-,47-/m1/s1
InChIKeyJKDQJZHTGPMLSA-NZCKGYRVSA-N
XLogP3.16
TPSA329.11 Ų
H-Bond Donors11
H-Bond Acceptors11
Rotatable Bonds29
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001080.35
LogP ≤ 53.16
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1011

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 (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 with MolForge

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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-(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
(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
(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(nitramido)methylidene]amino]pentanoyl]amino]propylamino]butyl]-5-[[amino(nitramido)methylidene]amino]pentanamide
CID 11083530
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
(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
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 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
(2S)-2-[[2-[[(2S)-2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 175969870
(2S)-N-[2-(1H-imidazol-5-yl)ethyl]-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylcarbamoylamino]propanamide
CID 101074418
methyl (2R,3R)-2-[[2-[[(2R)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]-3-hydroxybutanoate
CID 99638921
5-[[5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-(carboxymethylamino)-1-oxopentan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 3774067

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(S(=O)(=O)N/C(N)=N/CCC[C@@H](NC(=O)Cc2c[nH]c3ccccc23)C(=O)NCCCCNCCCNC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)NC(=O)Cc2c[nH]c3ccccc23)cc1.
What is the InChIKey of (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?
The InChIKey is JKDQJZHTGPMLSA-NZCKGYRVSA-N. The full InChI is InChI=1S/C53H69N13O8S2/c1-36-18-22-40(23-19-36)75(71,72)65-52(54)59-29-9-16-46(63-48(67)32-38-34-61-44-14-5-3-12-42(38)44)50(69)57-28-8-7-26-56-27-11-31-58-51(70)47(64-49(68)33-39-35-62-45-15-6-4-13-43(39)45)17-10-30-60-53(55)66-76(73,74)41-24-20-37(2)21-25-41/h3-6,12-15,18-25,34-35,46-47,56,61-62H,7-11,16-17,26-33H2,1-2H3,(H,57,69)(H,58,70)(H,63,67)(H,64,68)(H3,54,59,65)(H3,55,60,66)/t46-,47-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 1080.35 g/mol, XLogP of 3.16, 29 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11829183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).