(2S)-2-amino-N-[1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indol-5-yl]-3-methylpentanamide

C33H43N5O4S — CID 58875090

IUPAC(2S)-2-amino-N-[1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indol-5-yl]-3-methylpentanamide
SMILESCCC(C)[C@H](N)C(=O)Nc1ccc2c(ccn2CCC(C)(C)NC[C@H](O)c2cccc(NS(=O)(=O)c3ccccc3)c2)c1
InChIInChI=1S/C33H43N5O4S/c1-5-23(2)31(34)32(40)36-26-14-15-29-24(20-26)16-18-38(29)19-17-33(3,4)35-22-30(39)25-10-9-11-27(21-25)37-43(41,42)28-12-7-6-8-13-28/h6-16,18,20-21,23,30-31,35,37,39H,5,17,19,22,34H2,1-4H3,(H,36,40)/t23?,30-,31-/m0/s1
InChIKeyQMWRCAMTZKFDBW-UHQPWNTQSA-N
MW605.81 g/mol
LogP5.25
Rot. Bonds14

About (2S)-2-amino-N-[1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indol-5-yl]-3-methylpentanamide

(2S)-2-amino-N-[1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indol-5-yl]-3-methylpentanamide (PubChem CID 58875090) has the molecular formula C33H43N5O4S and a molecular weight of 605.81 g/mol. Its IUPAC name is (2S)-2-amino-N-[1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indol-5-yl]-3-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indol-5-yl]-3-methylpentanamide
PubChem CID58875090
Molecular FormulaC33H43N5O4S
Molecular Weight605.81 g/mol
Exact Mass605.30
IUPAC Name(2S)-2-amino-N-[1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indol-5-yl]-3-methylpentanamide
SMILESCCC(C)[C@H](N)C(=O)Nc1ccc2c(ccn2CCC(C)(C)NC[C@H](O)c2cccc(NS(=O)(=O)c3ccccc3)c2)c1
InChIInChI=1S/C33H43N5O4S/c1-5-23(2)31(34)32(40)36-26-14-15-29-24(20-26)16-18-38(29)19-17-33(3,4)35-22-30(39)25-10-9-11-27(21-25)37-43(41,42)28-12-7-6-8-13-28/h6-16,18,20-21,23,30-31,35,37,39H,5,17,19,22,34H2,1-4H3,(H,36,40)/t23?,30-,31-/m0/s1
InChIKeyQMWRCAMTZKFDBW-UHQPWNTQSA-N
XLogP5.25
TPSA138.48 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.81
LogP ≤ 55.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2S)-2-amino-N-[1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indol-5-yl]-3-methylpentanamide with MolForge

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Related Compounds

N-[4-[[6-[hydroxy-[4-methyl-3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]sulfonyl]phenyl]cyclopropanecarboxamide
CID 162773030
(2S)-4-methyl-2-[[2-[5-[(4-methylphenyl)sulfonylamino]indol-1-yl]acetyl]amino]pentanoic acid
CID 118711921
N-[3-[(1R)-1-hydroxy-2-[[2-methyl-4-[5-(2,2,2-trifluoro-1-hydroxyethyl)indol-1-yl]butan-2-yl]amino]ethyl]phenyl]benzenesulfonamide
CID 58875137
N-[3-[(1R)-1-hydroxy-2-[[4-[5-(hydroxymethyl)indol-1-yl]-2-methylbutan-2-yl]amino]ethyl]phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 68450891
[1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indol-5-yl]urea;2,2,2-trifluoroacetic acid
CID 68452102
N-[1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indol-5-yl]acetamide;2,2,2-trifluoroacetic acid
CID 68452462
1-[1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indol-5-yl]-3-hexylurea;2,2,2-trifluoroacetic acid
CID 68452755
N-[3-[(1R)-1-hydroxy-2-[[4-[5-(methanesulfonamido)indol-1-yl]-2-methylbutan-2-yl]amino]ethyl]phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 68452812
N-[3-[(1R)-1-hydroxy-2-[[2-methyl-4-(5-methylsulfonylindol-1-yl)butan-2-yl]amino]ethyl]phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 68452813
1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-methylindole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 68452899
N-[1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indol-5-yl]-2-phenylmethoxyacetamide;2,2,2-trifluoroacetic acid
CID 68453612
N-[3-[(1R)-1-hydroxy-2-[[2-methyl-4-(5-methylsulfanylindol-1-yl)butan-2-yl]amino]ethyl]phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 68453622

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indol-5-yl]-3-methylpentanamide?
The IUPAC name of (2S)-2-amino-N-[1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indol-5-yl]-3-methylpentanamide (CID 58875090) is (2S)-2-amino-N-[1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indol-5-yl]-3-methylpentanamide.
What is the SMILES notation for (2S)-2-amino-N-[1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indol-5-yl]-3-methylpentanamide?
The canonical SMILES for (2S)-2-amino-N-[1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indol-5-yl]-3-methylpentanamide is CCC(C)[C@H](N)C(=O)Nc1ccc2c(ccn2CCC(C)(C)NC[C@H](O)c2cccc(NS(=O)(=O)c3ccccc3)c2)c1.
What is the InChIKey of (2S)-2-amino-N-[1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indol-5-yl]-3-methylpentanamide?
The InChIKey is QMWRCAMTZKFDBW-UHQPWNTQSA-N. The full InChI is InChI=1S/C33H43N5O4S/c1-5-23(2)31(34)32(40)36-26-14-15-29-24(20-26)16-18-38(29)19-17-33(3,4)35-22-30(39)25-10-9-11-27(21-25)37-43(41,42)28-12-7-6-8-13-28/h6-16,18,20-21,23,30-31,35,37,39H,5,17,19,22,34H2,1-4H3,(H,36,40)/t23?,30-,31-/m0/s1.
What are the key properties of (2S)-2-amino-N-[1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indol-5-yl]-3-methylpentanamide?
(2S)-2-amino-N-[1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indol-5-yl]-3-methylpentanamide has a molecular weight of 605.81 g/mol, XLogP of 5.25, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indol-5-yl]-3-methylpentanamide is sourced from PubChem (CID 58875090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).