N-[(2S)-3-[1-[(2S)-2-amino-4-methylpentanoyl]indol-3-yl]-1-(methylamino)-1-oxopropan-2-yl]-5-(1,3-dioxoisoindol-2-yl)-2-sulfanylpentanamide

C31H37N5O5S — CID 57098856

IUPACN-[(2S)-3-[1-[(2S)-2-amino-4-methylpentanoyl]indol-3-yl]-1-(methylamino)-1-oxopropan-2-yl]-5-(1,3-dioxoisoindol-2-yl)-2-sulfanylpentanamide
SMILESCNC(=O)[C@H](Cc1cn(C(=O)[C@@H](N)CC(C)C)c2ccccc12)NC(=O)C(S)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C31H37N5O5S/c1-18(2)15-23(32)31(41)36-17-19(20-9-6-7-12-25(20)36)16-24(27(37)33-3)34-28(38)26(42)13-8-14-35-29(39)21-10-4-5-11-22(21)30(35)40/h4-7,9-12,17-18,23-24,26,42H,8,13-16,32H2,1-3H3,(H,33,37)(H,34,38)/t23-,24-,26?/m0/s1
InChIKeyLKBPSVJOHAHFIF-OKHNBNEASA-N
MW591.73 g/mol
LogP2.80
Rot. Bonds12

About N-[(2S)-3-[1-[(2S)-2-amino-4-methylpentanoyl]indol-3-yl]-1-(methylamino)-1-oxopropan-2-yl]-5-(1,3-dioxoisoindol-2-yl)-2-sulfanylpentanamide

N-[(2S)-3-[1-[(2S)-2-amino-4-methylpentanoyl]indol-3-yl]-1-(methylamino)-1-oxopropan-2-yl]-5-(1,3-dioxoisoindol-2-yl)-2-sulfanylpentanamide (PubChem CID 57098856) has the molecular formula C31H37N5O5S and a molecular weight of 591.73 g/mol. Its IUPAC name is N-[(2S)-3-[1-[(2S)-2-amino-4-methylpentanoyl]indol-3-yl]-1-(methylamino)-1-oxopropan-2-yl]-5-(1,3-dioxoisoindol-2-yl)-2-sulfanylpentanamide.

Molecular Properties

Compound NameN-[(2S)-3-[1-[(2S)-2-amino-4-methylpentanoyl]indol-3-yl]-1-(methylamino)-1-oxopropan-2-yl]-5-(1,3-dioxoisoindol-2-yl)-2-sulfanylpentanamide
PubChem CID57098856
Molecular FormulaC31H37N5O5S
Molecular Weight591.73 g/mol
Exact Mass591.25
IUPAC NameN-[(2S)-3-[1-[(2S)-2-amino-4-methylpentanoyl]indol-3-yl]-1-(methylamino)-1-oxopropan-2-yl]-5-(1,3-dioxoisoindol-2-yl)-2-sulfanylpentanamide
SMILESCNC(=O)[C@H](Cc1cn(C(=O)[C@@H](N)CC(C)C)c2ccccc12)NC(=O)C(S)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C31H37N5O5S/c1-18(2)15-23(32)31(41)36-17-19(20-9-6-7-12-25(20)36)16-24(27(37)33-3)34-28(38)26(42)13-8-14-35-29(39)21-10-4-5-11-22(21)30(35)40/h4-7,9-12,17-18,23-24,26,42H,8,13-16,32H2,1-3H3,(H,33,37)(H,34,38)/t23-,24-,26?/m0/s1
InChIKeyLKBPSVJOHAHFIF-OKHNBNEASA-N
XLogP2.80
TPSA143.60 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.73
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-[1-[(2S)-2-amino-4-methylpentanoyl]indol-3-yl]-1-(methylamino)-1-oxopropan-2-yl]-5-(1,3-dioxoisoindol-2-yl)-2-sulfanylpentanamide?
The IUPAC name of N-[(2S)-3-[1-[(2S)-2-amino-4-methylpentanoyl]indol-3-yl]-1-(methylamino)-1-oxopropan-2-yl]-5-(1,3-dioxoisoindol-2-yl)-2-sulfanylpentanamide (CID 57098856) is N-[(2S)-3-[1-[(2S)-2-amino-4-methylpentanoyl]indol-3-yl]-1-(methylamino)-1-oxopropan-2-yl]-5-(1,3-dioxoisoindol-2-yl)-2-sulfanylpentanamide.
What is the SMILES notation for N-[(2S)-3-[1-[(2S)-2-amino-4-methylpentanoyl]indol-3-yl]-1-(methylamino)-1-oxopropan-2-yl]-5-(1,3-dioxoisoindol-2-yl)-2-sulfanylpentanamide?
The canonical SMILES for N-[(2S)-3-[1-[(2S)-2-amino-4-methylpentanoyl]indol-3-yl]-1-(methylamino)-1-oxopropan-2-yl]-5-(1,3-dioxoisoindol-2-yl)-2-sulfanylpentanamide is CNC(=O)[C@H](Cc1cn(C(=O)[C@@H](N)CC(C)C)c2ccccc12)NC(=O)C(S)CCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of N-[(2S)-3-[1-[(2S)-2-amino-4-methylpentanoyl]indol-3-yl]-1-(methylamino)-1-oxopropan-2-yl]-5-(1,3-dioxoisoindol-2-yl)-2-sulfanylpentanamide?
The InChIKey is LKBPSVJOHAHFIF-OKHNBNEASA-N. The full InChI is InChI=1S/C31H37N5O5S/c1-18(2)15-23(32)31(41)36-17-19(20-9-6-7-12-25(20)36)16-24(27(37)33-3)34-28(38)26(42)13-8-14-35-29(39)21-10-4-5-11-22(21)30(35)40/h4-7,9-12,17-18,23-24,26,42H,8,13-16,32H2,1-3H3,(H,33,37)(H,34,38)/t23-,24-,26?/m0/s1.
What are the key properties of N-[(2S)-3-[1-[(2S)-2-amino-4-methylpentanoyl]indol-3-yl]-1-(methylamino)-1-oxopropan-2-yl]-5-(1,3-dioxoisoindol-2-yl)-2-sulfanylpentanamide?
N-[(2S)-3-[1-[(2S)-2-amino-4-methylpentanoyl]indol-3-yl]-1-(methylamino)-1-oxopropan-2-yl]-5-(1,3-dioxoisoindol-2-yl)-2-sulfanylpentanamide has a molecular weight of 591.73 g/mol, XLogP of 2.80, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-[1-[(2S)-2-amino-4-methylpentanoyl]indol-3-yl]-1-(methylamino)-1-oxopropan-2-yl]-5-(1,3-dioxoisoindol-2-yl)-2-sulfanylpentanamide is sourced from PubChem (CID 57098856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).