(2R,3S)-2-[1-amino-1-(1,3-dioxobenzo[f]isoindol-2-yl)propan-2-yl]-3-[[3-(methanesulfonamido)phenyl]methylcarbamoyl]hexanoic acid

C30H34N4O7S — CID 67557913

IUPAC(2R,3S)-2-[1-amino-1-(1,3-dioxobenzo[f]isoindol-2-yl)propan-2-yl]-3-[[3-(methanesulfonamido)phenyl]methylcarbamoyl]hexanoic acid
SMILESCCC[C@H](C(=O)NCc1cccc(NS(C)(=O)=O)c1)[C@H](C(=O)O)C(C)C(N)N1C(=O)c2cc3ccccc3cc2C1=O
InChIInChI=1S/C30H34N4O7S/c1-4-8-22(27(35)32-16-18-9-7-12-21(13-18)33-42(3,40)41)25(30(38)39)17(2)26(31)34-28(36)23-14-19-10-5-6-11-20(19)15-24(23)29(34)37/h5-7,9-15,17,22,25-26,33H,4,8,16,31H2,1-3H3,(H,32,35)(H,38,39)/t17?,22-,25+,26?/m0/s1
InChIKeyBGJCEPPUHBDTGR-CKQOXEPGSA-N
MW594.69 g/mol
LogP3.16
Rot. Bonds12

About (2R,3S)-2-[1-amino-1-(1,3-dioxobenzo[f]isoindol-2-yl)propan-2-yl]-3-[[3-(methanesulfonamido)phenyl]methylcarbamoyl]hexanoic acid

(2R,3S)-2-[1-amino-1-(1,3-dioxobenzo[f]isoindol-2-yl)propan-2-yl]-3-[[3-(methanesulfonamido)phenyl]methylcarbamoyl]hexanoic acid (PubChem CID 67557913) has the molecular formula C30H34N4O7S and a molecular weight of 594.69 g/mol. Its IUPAC name is (2R,3S)-2-[1-amino-1-(1,3-dioxobenzo[f]isoindol-2-yl)propan-2-yl]-3-[[3-(methanesulfonamido)phenyl]methylcarbamoyl]hexanoic acid.

Molecular Properties

Compound Name(2R,3S)-2-[1-amino-1-(1,3-dioxobenzo[f]isoindol-2-yl)propan-2-yl]-3-[[3-(methanesulfonamido)phenyl]methylcarbamoyl]hexanoic acid
PubChem CID67557913
Molecular FormulaC30H34N4O7S
Molecular Weight594.69 g/mol
Exact Mass594.21
IUPAC Name(2R,3S)-2-[1-amino-1-(1,3-dioxobenzo[f]isoindol-2-yl)propan-2-yl]-3-[[3-(methanesulfonamido)phenyl]methylcarbamoyl]hexanoic acid
SMILESCCC[C@H](C(=O)NCc1cccc(NS(C)(=O)=O)c1)[C@H](C(=O)O)C(C)C(N)N1C(=O)c2cc3ccccc3cc2C1=O
InChIInChI=1S/C30H34N4O7S/c1-4-8-22(27(35)32-16-18-9-7-12-21(13-18)33-42(3,40)41)25(30(38)39)17(2)26(31)34-28(36)23-14-19-10-5-6-11-20(19)15-24(23)29(34)37/h5-7,9-15,17,22,25-26,33H,4,8,16,31H2,1-3H3,(H,32,35)(H,38,39)/t17?,22-,25+,26?/m0/s1
InChIKeyBGJCEPPUHBDTGR-CKQOXEPGSA-N
XLogP3.16
TPSA175.97 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.69
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2R,3S)-2-[1-amino-1-(1,3-dioxobenzo[f]isoindol-2-yl)propan-2-yl]-3-(benzylcarbamoyl)hexanoic acid
CID 67557279
(2R)-2-amino-N-[[3-(methanesulfonamido)phenyl]methyl]propanamide
CID 119277174
(2R,3S)-2-[1-amino-1-(1,3-dioxobenzo[f]isoindol-2-yl)propan-2-yl]-3-[4-(2-ethoxy-2-oxoethyl)piperazine-1-carbonyl]hexanoic acid
CID 67556967
N-[[3-(methanesulfonamido)phenyl]methyl]-3-methyl-2-pyrrolidin-1-ylbutanamide
CID 47076520
1-[[3-(methanesulfonamido)phenyl]methyl]-3-(3-methylbutyl)urea
CID 41465627
2-[[2-[3-(methanesulfonamido)phenyl]acetyl]amino]propanoic acid
CID 119348801
N-[3-[[[(2R)-2-aminopropanoyl]amino]methyl]phenyl]-2-methylbutanamide;hydrochloride
CID 119285748
tert-butyl (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-1-[[4-(methanesulfonamido)phenyl]methylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoate
CID 18653554
1-[[3-(methanesulfonamido)phenyl]methyl]-3-[(3-methoxyphenyl)methyl]urea
CID 16608876
3-[[[(2R)-2-aminopentanoyl]amino]methyl]benzamide
CID 103795148
(2S)-2-[[2-[3-(methanesulfonamido)phenyl]acetyl]amino]-4-methylpentanoic acid
CID 119361436
2-amino-N-benzylpentanamide
CID 11020044

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[1-amino-1-(1,3-dioxobenzo[f]isoindol-2-yl)propan-2-yl]-3-[[3-(methanesulfonamido)phenyl]methylcarbamoyl]hexanoic acid?
The IUPAC name of (2R,3S)-2-[1-amino-1-(1,3-dioxobenzo[f]isoindol-2-yl)propan-2-yl]-3-[[3-(methanesulfonamido)phenyl]methylcarbamoyl]hexanoic acid (CID 67557913) is (2R,3S)-2-[1-amino-1-(1,3-dioxobenzo[f]isoindol-2-yl)propan-2-yl]-3-[[3-(methanesulfonamido)phenyl]methylcarbamoyl]hexanoic acid.
What is the SMILES notation for (2R,3S)-2-[1-amino-1-(1,3-dioxobenzo[f]isoindol-2-yl)propan-2-yl]-3-[[3-(methanesulfonamido)phenyl]methylcarbamoyl]hexanoic acid?
The canonical SMILES for (2R,3S)-2-[1-amino-1-(1,3-dioxobenzo[f]isoindol-2-yl)propan-2-yl]-3-[[3-(methanesulfonamido)phenyl]methylcarbamoyl]hexanoic acid is CCC[C@H](C(=O)NCc1cccc(NS(C)(=O)=O)c1)[C@H](C(=O)O)C(C)C(N)N1C(=O)c2cc3ccccc3cc2C1=O.
What is the InChIKey of (2R,3S)-2-[1-amino-1-(1,3-dioxobenzo[f]isoindol-2-yl)propan-2-yl]-3-[[3-(methanesulfonamido)phenyl]methylcarbamoyl]hexanoic acid?
The InChIKey is BGJCEPPUHBDTGR-CKQOXEPGSA-N. The full InChI is InChI=1S/C30H34N4O7S/c1-4-8-22(27(35)32-16-18-9-7-12-21(13-18)33-42(3,40)41)25(30(38)39)17(2)26(31)34-28(36)23-14-19-10-5-6-11-20(19)15-24(23)29(34)37/h5-7,9-15,17,22,25-26,33H,4,8,16,31H2,1-3H3,(H,32,35)(H,38,39)/t17?,22-,25+,26?/m0/s1.
What are the key properties of (2R,3S)-2-[1-amino-1-(1,3-dioxobenzo[f]isoindol-2-yl)propan-2-yl]-3-[[3-(methanesulfonamido)phenyl]methylcarbamoyl]hexanoic acid?
(2R,3S)-2-[1-amino-1-(1,3-dioxobenzo[f]isoindol-2-yl)propan-2-yl]-3-[[3-(methanesulfonamido)phenyl]methylcarbamoyl]hexanoic acid has a molecular weight of 594.69 g/mol, XLogP of 3.16, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[1-amino-1-(1,3-dioxobenzo[f]isoindol-2-yl)propan-2-yl]-3-[[3-(methanesulfonamido)phenyl]methylcarbamoyl]hexanoic acid is sourced from PubChem (CID 67557913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).