(2S)-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-(3H-inden-1-yl)-2-(propan-2-ylamino)propanamide

C24H36N4O3 — CID 165015963

IUPAC(2S)-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-(3H-inden-1-yl)-2-(propan-2-ylamino)propanamide
SMILESCC(C)N[C@@H](CC1=CCc2ccccc21)C(=O)N[C@@H](CCCNC(N)=O)C(=O)C(C)C
InChIInChI=1S/C24H36N4O3/c1-15(2)22(29)20(10-7-13-26-24(25)31)28-23(30)21(27-16(3)4)14-18-12-11-17-8-5-6-9-19(17)18/h5-6,8-9,12,15-16,20-21,27H,7,10-11,13-14H2,1-4H3,(H,28,30)(H3,25,26,31)/t20-,21-/m0/s1
InChIKeyKKPLBMCIYDVNCX-SFTDATJTSA-N
MW428.58 g/mol
LogP2.54
Rot. Bonds12

About (2S)-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-(3H-inden-1-yl)-2-(propan-2-ylamino)propanamide

(2S)-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-(3H-inden-1-yl)-2-(propan-2-ylamino)propanamide (PubChem CID 165015963) has the molecular formula C24H36N4O3 and a molecular weight of 428.58 g/mol. Its IUPAC name is (2S)-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-(3H-inden-1-yl)-2-(propan-2-ylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-(3H-inden-1-yl)-2-(propan-2-ylamino)propanamide
PubChem CID165015963
Molecular FormulaC24H36N4O3
Molecular Weight428.58 g/mol
Exact Mass428.28
IUPAC Name(2S)-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-(3H-inden-1-yl)-2-(propan-2-ylamino)propanamide
SMILESCC(C)N[C@@H](CC1=CCc2ccccc21)C(=O)N[C@@H](CCCNC(N)=O)C(=O)C(C)C
InChIInChI=1S/C24H36N4O3/c1-15(2)22(29)20(10-7-13-26-24(25)31)28-23(30)21(27-16(3)4)14-18-12-11-17-8-5-6-9-19(17)18/h5-6,8-9,12,15-16,20-21,27H,7,10-11,13-14H2,1-4H3,(H,28,30)(H3,25,26,31)/t20-,21-/m0/s1
InChIKeyKKPLBMCIYDVNCX-SFTDATJTSA-N
XLogP2.54
TPSA113.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-(3H-inden-1-yl)-4-methyl-2-(propan-2-ylamino)pentan-3-one;(2S)-1-(1H-indol-3-yl)-4-methyl-2-(propan-2-ylamino)pentan-3-one;methane;bis([(4S)-6-methyl-5-oxo-4-(propan-2-ylamino)heptyl]urea)
CID 159642769
(2R)-N-[(4R)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methyl-2-(propan-2-ylamino)butanamide
CID 154980071
(4R,7S)-4-[3-(1-aminoethenylamino)propyl]-8-hydroxy-2-methyl-7-(propan-2-ylamino)nonane-3,6-dione;(2S,5R)-5-[3-(1-aminoethenylamino)propyl]-1-(3H-inden-1-yl)-7-methyl-2-(propan-2-ylamino)octane-3,6-dione;(2S,5R)-5-[3-(1-aminoethenylamino)propyl]-7-methyl-1-phenyl-2-(propan-2-ylamino)octane-3,6-dione;(4R,7S)-8-hydroxy-2-methyl-4-pentyl-7-(propan-2-ylamino)nonane-3,6-dione;(2S,5R)-7-methyl-5-pentyl-1-phenyl-2-(propan-2-ylamino)octane-3,6-dione
CID 167591196
(2S)-5-(carbamoylamino)-2-[[(2S)-3-(1H-indol-3-yl)-2-(propan-2-ylamino)propanoyl]amino]pentanethioic S-acid
CID 167040160
(2R,5S)-5-[[(2R,5S)-2-(4-azidobutyl)-6-(3H-inden-1-yl)-5-methyl-4-oxohexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoic acid
CID 158481841
S-methyl (2S)-5-(carbamoylamino)-2-[[(2R)-3-(1H-indol-3-yl)-2-(propan-2-ylamino)propanoyl]amino]pentanethioate
CID 146533423
(2S)-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-5-(carbamoylamino)pentanoic acid
CID 67130724
(2S)-2-[bis(sulfanyl)methylamino]-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methylbutanamide
CID 155014082
N-(4-methyl-3-oxo-1-phenylpentan-2-yl)-3-phenyl-2-(propan-2-ylamino)propanamide
CID 171756988
(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S,5R)-8-(carbamoylamino)-1-(3H-inden-1-yl)-5-[(4-methylphenyl)methylcarbamoyl]-3-oxooctan-2-yl]piperidine-2-carboxamide
CID 157469528
ethyl (2S)-2-acetamido-3-(3H-inden-1-yl)propanoate
CID 157471590
1-acetyl-N-[1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]cyclobutane-1-carboxamide
CID 155589956

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-(3H-inden-1-yl)-2-(propan-2-ylamino)propanamide?
The IUPAC name of (2S)-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-(3H-inden-1-yl)-2-(propan-2-ylamino)propanamide (CID 165015963) is (2S)-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-(3H-inden-1-yl)-2-(propan-2-ylamino)propanamide.
What is the SMILES notation for (2S)-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-(3H-inden-1-yl)-2-(propan-2-ylamino)propanamide?
The canonical SMILES for (2S)-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-(3H-inden-1-yl)-2-(propan-2-ylamino)propanamide is CC(C)N[C@@H](CC1=CCc2ccccc21)C(=O)N[C@@H](CCCNC(N)=O)C(=O)C(C)C.
What is the InChIKey of (2S)-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-(3H-inden-1-yl)-2-(propan-2-ylamino)propanamide?
The InChIKey is KKPLBMCIYDVNCX-SFTDATJTSA-N. The full InChI is InChI=1S/C24H36N4O3/c1-15(2)22(29)20(10-7-13-26-24(25)31)28-23(30)21(27-16(3)4)14-18-12-11-17-8-5-6-9-19(17)18/h5-6,8-9,12,15-16,20-21,27H,7,10-11,13-14H2,1-4H3,(H,28,30)(H3,25,26,31)/t20-,21-/m0/s1.
What are the key properties of (2S)-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-(3H-inden-1-yl)-2-(propan-2-ylamino)propanamide?
(2S)-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-(3H-inden-1-yl)-2-(propan-2-ylamino)propanamide has a molecular weight of 428.58 g/mol, XLogP of 2.54, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-(3H-inden-1-yl)-2-(propan-2-ylamino)propanamide is sourced from PubChem (CID 165015963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).