(2S)-5-(1,3-dioxoisoindol-2-yl)-N-[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-sulfanylpropan-2-yl]-2-sulfanylpentanamide

C29H33N5O5S2 — CID 20639551

IUPAC(2S)-5-(1,3-dioxoisoindol-2-yl)-N-[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-sulfanylpropan-2-yl]-2-sulfanylpentanamide
SMILESCNC(=O)[C@H](Cc1c[nH]c2ccccc12)N(C)C(=O)[C@@H](CS)NC(=O)[C@@H](S)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C29H33N5O5S2/c1-30-25(35)23(14-17-15-31-21-11-6-5-8-18(17)21)33(2)29(39)22(16-40)32-26(36)24(41)12-7-13-34-27(37)19-9-3-4-10-20(19)28(34)38/h3-6,8-11,15,22-24,31,40-41H,7,12-14,16H2,1-2H3,(H,30,35)(H,32,36)/t22-,23+,24+/m1/s1
InChIKeyOUGBXMLZQUYULY-SGNDLWITSA-N
MW595.75 g/mol
LogP2.07
Rot. Bonds12

About (2S)-5-(1,3-dioxoisoindol-2-yl)-N-[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-sulfanylpropan-2-yl]-2-sulfanylpentanamide

(2S)-5-(1,3-dioxoisoindol-2-yl)-N-[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-sulfanylpropan-2-yl]-2-sulfanylpentanamide (PubChem CID 20639551) has the molecular formula C29H33N5O5S2 and a molecular weight of 595.75 g/mol. Its IUPAC name is (2S)-5-(1,3-dioxoisoindol-2-yl)-N-[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-sulfanylpropan-2-yl]-2-sulfanylpentanamide.

Molecular Properties

Compound Name(2S)-5-(1,3-dioxoisoindol-2-yl)-N-[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-sulfanylpropan-2-yl]-2-sulfanylpentanamide
PubChem CID20639551
Molecular FormulaC29H33N5O5S2
Molecular Weight595.75 g/mol
Exact Mass595.19
IUPAC Name(2S)-5-(1,3-dioxoisoindol-2-yl)-N-[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-sulfanylpropan-2-yl]-2-sulfanylpentanamide
SMILESCNC(=O)[C@H](Cc1c[nH]c2ccccc12)N(C)C(=O)[C@@H](CS)NC(=O)[C@@H](S)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C29H33N5O5S2/c1-30-25(35)23(14-17-15-31-21-11-6-5-8-18(17)21)33(2)29(39)22(16-40)32-26(36)24(41)12-7-13-34-27(37)19-9-3-4-10-20(19)28(34)38/h3-6,8-11,15,22-24,31,40-41H,7,12-14,16H2,1-2H3,(H,30,35)(H,32,36)/t22-,23+,24+/m1/s1
InChIKeyOUGBXMLZQUYULY-SGNDLWITSA-N
XLogP2.07
TPSA131.68 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.75
LogP ≤ 52.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[5-(1,3-dioxoisoindol-2-yl)-2-sulfanylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-4-methylpentanamide
CID 54141469
(2S)-2-[[5-(1,3-dioxoisoindol-2-yl)-2-sulfanylpentanoyl]amino]-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-4-methylpentanamide
CID 54162603
tert-butyl (2R)-4-(1,3-dioxoisoindol-2-yl)-2-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]butanoate
CID 22847943
2-[3-(1H-indol-3-yl)propyl]isoindole-1,3-dione
CID 906585
(2S)-2-[[(2S)-2-[acetyl(methyl)amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 54500127
ethane;3-(1H-indol-3-yl)-N-methyl-2-(methylamino)propanamide
CID 144733138
2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]-methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 155269443
(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 145458333
(4S)-4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-5-oxopentanoic acid
CID 145458355
2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoylamino]propanoic acid
CID 19943646
(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid
CID 145458509
(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 145453560

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(1,3-dioxoisoindol-2-yl)-N-[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-sulfanylpropan-2-yl]-2-sulfanylpentanamide?
The IUPAC name of (2S)-5-(1,3-dioxoisoindol-2-yl)-N-[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-sulfanylpropan-2-yl]-2-sulfanylpentanamide (CID 20639551) is (2S)-5-(1,3-dioxoisoindol-2-yl)-N-[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-sulfanylpropan-2-yl]-2-sulfanylpentanamide.
What is the SMILES notation for (2S)-5-(1,3-dioxoisoindol-2-yl)-N-[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-sulfanylpropan-2-yl]-2-sulfanylpentanamide?
The canonical SMILES for (2S)-5-(1,3-dioxoisoindol-2-yl)-N-[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-sulfanylpropan-2-yl]-2-sulfanylpentanamide is CNC(=O)[C@H](Cc1c[nH]c2ccccc12)N(C)C(=O)[C@@H](CS)NC(=O)[C@@H](S)CCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2S)-5-(1,3-dioxoisoindol-2-yl)-N-[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-sulfanylpropan-2-yl]-2-sulfanylpentanamide?
The InChIKey is OUGBXMLZQUYULY-SGNDLWITSA-N. The full InChI is InChI=1S/C29H33N5O5S2/c1-30-25(35)23(14-17-15-31-21-11-6-5-8-18(17)21)33(2)29(39)22(16-40)32-26(36)24(41)12-7-13-34-27(37)19-9-3-4-10-20(19)28(34)38/h3-6,8-11,15,22-24,31,40-41H,7,12-14,16H2,1-2H3,(H,30,35)(H,32,36)/t22-,23+,24+/m1/s1.
What are the key properties of (2S)-5-(1,3-dioxoisoindol-2-yl)-N-[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-sulfanylpropan-2-yl]-2-sulfanylpentanamide?
(2S)-5-(1,3-dioxoisoindol-2-yl)-N-[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-sulfanylpropan-2-yl]-2-sulfanylpentanamide has a molecular weight of 595.75 g/mol, XLogP of 2.07, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(1,3-dioxoisoindol-2-yl)-N-[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-sulfanylpropan-2-yl]-2-sulfanylpentanamide is sourced from PubChem (CID 20639551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).