(2S)-N-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]-3-methyl-2-(naphthalen-1-ylsulfonylamino)pentanamide

C27H29N3O4S — CID 6610323

IUPAC(2S)-N-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]-3-methyl-2-(naphthalen-1-ylsulfonylamino)pentanamide
SMILESCCC(C)[C@H](NS(=O)(=O)c1cccc2ccccc12)C(=O)N[C@H](C=O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C27H29N3O4S/c1-3-18(2)26(30-35(33,34)25-14-8-10-19-9-4-5-12-23(19)25)27(32)29-21(17-31)15-20-16-28-24-13-7-6-11-22(20)24/h4-14,16-18,21,26,28,30H,3,15H2,1-2H3,(H,29,32)/t18?,21-,26-/m0/s1
InChIKeyFFPHAWVFZQFOJA-PSHWQTJJSA-N
MW491.61 g/mol
LogP3.94
Rot. Bonds10

About (2S)-N-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]-3-methyl-2-(naphthalen-1-ylsulfonylamino)pentanamide

(2S)-N-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]-3-methyl-2-(naphthalen-1-ylsulfonylamino)pentanamide (PubChem CID 6610323) has the molecular formula C27H29N3O4S and a molecular weight of 491.61 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]-3-methyl-2-(naphthalen-1-ylsulfonylamino)pentanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]-3-methyl-2-(naphthalen-1-ylsulfonylamino)pentanamide
PubChem CID6610323
Molecular FormulaC27H29N3O4S
Molecular Weight491.61 g/mol
Exact Mass491.19
IUPAC Name(2S)-N-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]-3-methyl-2-(naphthalen-1-ylsulfonylamino)pentanamide
SMILESCCC(C)[C@H](NS(=O)(=O)c1cccc2ccccc12)C(=O)N[C@H](C=O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C27H29N3O4S/c1-3-18(2)26(30-35(33,34)25-14-8-10-19-9-4-5-12-23(19)25)27(32)29-21(17-31)15-20-16-28-24-13-7-6-11-22(20)24/h4-14,16-18,21,26,28,30H,3,15H2,1-2H3,(H,29,32)/t18?,21-,26-/m0/s1
InChIKeyFFPHAWVFZQFOJA-PSHWQTJJSA-N
XLogP3.94
TPSA108.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]-3-methyl-2-(naphthalen-1-ylsulfonylamino)pentanamide?
The IUPAC name of (2S)-N-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]-3-methyl-2-(naphthalen-1-ylsulfonylamino)pentanamide (CID 6610323) is (2S)-N-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]-3-methyl-2-(naphthalen-1-ylsulfonylamino)pentanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]-3-methyl-2-(naphthalen-1-ylsulfonylamino)pentanamide?
The canonical SMILES for (2S)-N-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]-3-methyl-2-(naphthalen-1-ylsulfonylamino)pentanamide is CCC(C)[C@H](NS(=O)(=O)c1cccc2ccccc12)C(=O)N[C@H](C=O)Cc1c[nH]c2ccccc12.
What is the InChIKey of (2S)-N-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]-3-methyl-2-(naphthalen-1-ylsulfonylamino)pentanamide?
The InChIKey is FFPHAWVFZQFOJA-PSHWQTJJSA-N. The full InChI is InChI=1S/C27H29N3O4S/c1-3-18(2)26(30-35(33,34)25-14-8-10-19-9-4-5-12-23(19)25)27(32)29-21(17-31)15-20-16-28-24-13-7-6-11-22(20)24/h4-14,16-18,21,26,28,30H,3,15H2,1-2H3,(H,29,32)/t18?,21-,26-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]-3-methyl-2-(naphthalen-1-ylsulfonylamino)pentanamide?
(2S)-N-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]-3-methyl-2-(naphthalen-1-ylsulfonylamino)pentanamide has a molecular weight of 491.61 g/mol, XLogP of 3.94, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]-3-methyl-2-(naphthalen-1-ylsulfonylamino)pentanamide is sourced from PubChem (CID 6610323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).