(2R)-2-[3-(carbamoylamino)propyl]-N-[(2S)-1-(1H-indol-3-yl)-4-methyl-3-oxopentan-2-yl]-4-methylpentanamide

C24H36N4O3 — CID 160832048

IUPAC(2R)-2-[3-(carbamoylamino)propyl]-N-[(2S)-1-(1H-indol-3-yl)-4-methyl-3-oxopentan-2-yl]-4-methylpentanamide
SMILESCC(C)C[C@@H](CCCNC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)C(C)C
InChIInChI=1S/C24H36N4O3/c1-15(2)12-17(8-7-11-26-24(25)31)23(30)28-21(22(29)16(3)4)13-18-14-27-20-10-6-5-9-19(18)20/h5-6,9-10,14-17,21,27H,7-8,11-13H2,1-4H3,(H,28,30)(H3,25,26,31)/t17-,21+/m1/s1
InChIKeySGXPZVPRSLGYTP-UTKZUKDTSA-N
MW428.58 g/mol
LogP3.53
Rot. Bonds12

About (2R)-2-[3-(carbamoylamino)propyl]-N-[(2S)-1-(1H-indol-3-yl)-4-methyl-3-oxopentan-2-yl]-4-methylpentanamide

(2R)-2-[3-(carbamoylamino)propyl]-N-[(2S)-1-(1H-indol-3-yl)-4-methyl-3-oxopentan-2-yl]-4-methylpentanamide (PubChem CID 160832048) has the molecular formula C24H36N4O3 and a molecular weight of 428.58 g/mol. Its IUPAC name is (2R)-2-[3-(carbamoylamino)propyl]-N-[(2S)-1-(1H-indol-3-yl)-4-methyl-3-oxopentan-2-yl]-4-methylpentanamide.

Molecular Properties

Compound Name(2R)-2-[3-(carbamoylamino)propyl]-N-[(2S)-1-(1H-indol-3-yl)-4-methyl-3-oxopentan-2-yl]-4-methylpentanamide
PubChem CID160832048
Molecular FormulaC24H36N4O3
Molecular Weight428.58 g/mol
Exact Mass428.28
IUPAC Name(2R)-2-[3-(carbamoylamino)propyl]-N-[(2S)-1-(1H-indol-3-yl)-4-methyl-3-oxopentan-2-yl]-4-methylpentanamide
SMILESCC(C)C[C@@H](CCCNC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)C(C)C
InChIInChI=1S/C24H36N4O3/c1-15(2)12-17(8-7-11-26-24(25)31)23(30)28-21(22(29)16(3)4)13-18-14-27-20-10-6-5-9-19(18)20/h5-6,9-10,14-17,21,27H,7-8,11-13H2,1-4H3,(H,28,30)(H3,25,26,31)/t17-,21+/m1/s1
InChIKeySGXPZVPRSLGYTP-UTKZUKDTSA-N
XLogP3.53
TPSA117.08 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 53.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-5-(carbamoylamino)-2-[[(2S)-3-(1H-indol-3-yl)-2-(propan-2-ylamino)propanoyl]amino]pentanethioic S-acid
CID 167040160
S-methyl (2S)-5-(carbamoylamino)-2-[[(2R)-3-(1H-indol-3-yl)-2-(propan-2-ylamino)propanoyl]amino]pentanethioate
CID 146533423
(3R)-3-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-5-methylhexanoic acid
CID 54003388
3-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-5-methylhexanoic acid
CID 54003387
[(2R)-2-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-4-methylpentyl]carbamic acid
CID 70184861
N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
CID 87854880
(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
2-amino-N-(4-hydroxypentyl)-3-(1H-indol-3-yl)propanamide
CID 106134655
(2S)-2-amino-N-(4-hydroxypentyl)-3-(1H-indol-3-yl)propanamide
CID 106134610
N-[1-(3-hydroxybutylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
CID 111433482
2,4-dimethyl-2-(propan-2-ylamino)pentan-3-one;bis((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);3-methyl-1-(propan-2-ylamino)butan-2-one
CID 164975109
(2R)-5-hydroxy-N-[(2S)-1-(1H-indol-3-yl)-3-oxopentan-2-yl]-2-(2-methylpropyl)-4-oxopentanamide
CID 160669671

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(carbamoylamino)propyl]-N-[(2S)-1-(1H-indol-3-yl)-4-methyl-3-oxopentan-2-yl]-4-methylpentanamide?
The IUPAC name of (2R)-2-[3-(carbamoylamino)propyl]-N-[(2S)-1-(1H-indol-3-yl)-4-methyl-3-oxopentan-2-yl]-4-methylpentanamide (CID 160832048) is (2R)-2-[3-(carbamoylamino)propyl]-N-[(2S)-1-(1H-indol-3-yl)-4-methyl-3-oxopentan-2-yl]-4-methylpentanamide.
What is the SMILES notation for (2R)-2-[3-(carbamoylamino)propyl]-N-[(2S)-1-(1H-indol-3-yl)-4-methyl-3-oxopentan-2-yl]-4-methylpentanamide?
The canonical SMILES for (2R)-2-[3-(carbamoylamino)propyl]-N-[(2S)-1-(1H-indol-3-yl)-4-methyl-3-oxopentan-2-yl]-4-methylpentanamide is CC(C)C[C@@H](CCCNC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)C(C)C.
What is the InChIKey of (2R)-2-[3-(carbamoylamino)propyl]-N-[(2S)-1-(1H-indol-3-yl)-4-methyl-3-oxopentan-2-yl]-4-methylpentanamide?
The InChIKey is SGXPZVPRSLGYTP-UTKZUKDTSA-N. The full InChI is InChI=1S/C24H36N4O3/c1-15(2)12-17(8-7-11-26-24(25)31)23(30)28-21(22(29)16(3)4)13-18-14-27-20-10-6-5-9-19(18)20/h5-6,9-10,14-17,21,27H,7-8,11-13H2,1-4H3,(H,28,30)(H3,25,26,31)/t17-,21+/m1/s1.
What are the key properties of (2R)-2-[3-(carbamoylamino)propyl]-N-[(2S)-1-(1H-indol-3-yl)-4-methyl-3-oxopentan-2-yl]-4-methylpentanamide?
(2R)-2-[3-(carbamoylamino)propyl]-N-[(2S)-1-(1H-indol-3-yl)-4-methyl-3-oxopentan-2-yl]-4-methylpentanamide has a molecular weight of 428.58 g/mol, XLogP of 3.53, 12 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-(carbamoylamino)propyl]-N-[(2S)-1-(1H-indol-3-yl)-4-methyl-3-oxopentan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 160832048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).