(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

C53H67Br2N13O8S2 — CID 11768403

IUPAC(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
SMILESCc1ccc(S(=O)(=O)N/C(N)=N/CCC[C@@H](NC(=O)Cc2c[nH]c3ccc(Br)cc23)C(=O)NCCCCNCCCNC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)NC(=O)Cc2c[nH]c3ccc(Br)cc23)cc1
InChIInChI=1S/C53H67Br2N13O8S2/c1-34-10-16-40(17-11-34)77(73,74)67-52(56)61-25-5-8-46(65-48(69)28-36-32-63-44-20-14-38(54)30-42(36)44)50(71)59-24-4-3-22-58-23-7-27-60-51(72)47(66-49(70)29-37-33-64-45-21-15-39(55)31-43(37)45)9-6-26-62-53(57)68-78(75,76)41-18-12-35(2)13-19-41/h10-21,30-33,46-47,58,63-64H,3-9,22-29H2,1-2H3,(H,59,71)(H,60,72)(H,65,69)(H,66,70)(H3,56,61,67)(H3,57,62,68)/t46-,47-/m1/s1
InChIKeyADTAGNIQUUTPHR-NZCKGYRVSA-N
MW1238.14 g/mol
LogP4.68
Rot. Bonds29

About (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

(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 (PubChem CID 11768403) has the molecular formula C53H67Br2N13O8S2 and a molecular weight of 1238.14 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-(5-bromo-1H-indol-3-yl)acetyl]amino]pentanoyl]amino]propylamino]butyl]-2-[[2-(5-bromo-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-(5-bromo-1H-indol-3-yl)acetyl]amino]pentanoyl]amino]propylamino]butyl]-2-[[2-(5-bromo-1H-indol-3-yl)acetyl]amino]pentanamide
PubChem CID11768403
Molecular FormulaC53H67Br2N13O8S2
Molecular Weight1238.14 g/mol
Exact Mass1235.30
IUPAC Name(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
SMILESCc1ccc(S(=O)(=O)N/C(N)=N/CCC[C@@H](NC(=O)Cc2c[nH]c3ccc(Br)cc23)C(=O)NCCCCNCCCNC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)NC(=O)Cc2c[nH]c3ccc(Br)cc23)cc1
InChIInChI=1S/C53H67Br2N13O8S2/c1-34-10-16-40(17-11-34)77(73,74)67-52(56)61-25-5-8-46(65-48(69)28-36-32-63-44-20-14-38(54)30-42(36)44)50(71)59-24-4-3-22-58-23-7-27-60-51(72)47(66-49(70)29-37-33-64-45-21-15-39(55)31-43(37)45)9-6-26-62-53(57)68-78(75,76)41-18-12-35(2)13-19-41/h10-21,30-33,46-47,58,63-64H,3-9,22-29H2,1-2H3,(H,59,71)(H,60,72)(H,65,69)(H,66,70)(H3,56,61,67)(H3,57,62,68)/t46-,47-/m1/s1
InChIKeyADTAGNIQUUTPHR-NZCKGYRVSA-N
XLogP4.68
TPSA329.11 Ų
H-Bond Donors11
H-Bond Acceptors11
Rotatable Bonds29
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001238.14
LogP ≤ 54.68
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-(5-bromo-1H-indol-3-yl)acetyl]amino]pentanoyl]amino]propylamino]butyl]-2-[[2-(5-bromo-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-(1H-indol-3-yl)acetyl]amino]pentanoyl]amino]propylamino]butyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]pentanamide
CID 11829183
(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
(2S)-5-[[amino(nitramido)methylidene]amino]-2-[[2-(4-bromophenyl)acetyl]amino]-N-(3-methylbutyl)pentanamide
CID 66741205
(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 131713882
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
methyl (2R,3R)-2-[[2-[[(2R)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]-3-hydroxybutanoate
CID 99638921
5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 2802357
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-(5-bromo-1H-indol-3-yl)acetyl]amino]pentanoyl]amino]propylamino]butyl]-2-[[2-(5-bromo-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-(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) is (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.
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-(5-bromo-1H-indol-3-yl)acetyl]amino]pentanoyl]amino]propylamino]butyl]-2-[[2-(5-bromo-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-(5-bromo-1H-indol-3-yl)acetyl]amino]pentanoyl]amino]propylamino]butyl]-2-[[2-(5-bromo-1H-indol-3-yl)acetyl]amino]pentanamide is Cc1ccc(S(=O)(=O)N/C(N)=N/CCC[C@@H](NC(=O)Cc2c[nH]c3ccc(Br)cc23)C(=O)NCCCCNCCCNC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)NC(=O)Cc2c[nH]c3ccc(Br)cc23)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-(5-bromo-1H-indol-3-yl)acetyl]amino]pentanoyl]amino]propylamino]butyl]-2-[[2-(5-bromo-1H-indol-3-yl)acetyl]amino]pentanamide?
The InChIKey is ADTAGNIQUUTPHR-NZCKGYRVSA-N. The full InChI is InChI=1S/C53H67Br2N13O8S2/c1-34-10-16-40(17-11-34)77(73,74)67-52(56)61-25-5-8-46(65-48(69)28-36-32-63-44-20-14-38(54)30-42(36)44)50(71)59-24-4-3-22-58-23-7-27-60-51(72)47(66-49(70)29-37-33-64-45-21-15-39(55)31-43(37)45)9-6-26-62-53(57)68-78(75,76)41-18-12-35(2)13-19-41/h10-21,30-33,46-47,58,63-64H,3-9,22-29H2,1-2H3,(H,59,71)(H,60,72)(H,65,69)(H,66,70)(H3,56,61,67)(H3,57,62,68)/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-(5-bromo-1H-indol-3-yl)acetyl]amino]pentanoyl]amino]propylamino]butyl]-2-[[2-(5-bromo-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-(5-bromo-1H-indol-3-yl)acetyl]amino]pentanoyl]amino]propylamino]butyl]-2-[[2-(5-bromo-1H-indol-3-yl)acetyl]amino]pentanamide has a molecular weight of 1238.14 g/mol, XLogP of 4.68, 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-(5-bromo-1H-indol-3-yl)acetyl]amino]pentanoyl]amino]propylamino]butyl]-2-[[2-(5-bromo-1H-indol-3-yl)acetyl]amino]pentanamide is sourced from PubChem (CID 11768403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).