(2S)-2-(benzylcarbamoylamino)-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-methylpentanamide

C25H32N4O3 — CID 70001543

IUPAC(2S)-2-(benzylcarbamoylamino)-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-methylpentanamide
SMILESCCC(C)[C@H](NC(=O)NCc1ccccc1)C(=O)N[C@H](CO)Cc1c[nH]c2ccccc12
InChIInChI=1S/C25H32N4O3/c1-3-17(2)23(29-25(32)27-14-18-9-5-4-6-10-18)24(31)28-20(16-30)13-19-15-26-22-12-8-7-11-21(19)22/h4-12,15,17,20,23,26,30H,3,13-14,16H2,1-2H3,(H,28,31)(H2,27,29,32)/t17?,20-,23-/m0/s1
InChIKeyGITMPXISEIHDGR-FOLYQGEWSA-N
MW436.56 g/mol
LogP3.10
Rot. Bonds10

About (2S)-2-(benzylcarbamoylamino)-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-methylpentanamide

(2S)-2-(benzylcarbamoylamino)-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-methylpentanamide (PubChem CID 70001543) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is (2S)-2-(benzylcarbamoylamino)-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-(benzylcarbamoylamino)-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-methylpentanamide
PubChem CID70001543
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC Name(2S)-2-(benzylcarbamoylamino)-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-methylpentanamide
SMILESCCC(C)[C@H](NC(=O)NCc1ccccc1)C(=O)N[C@H](CO)Cc1c[nH]c2ccccc12
InChIInChI=1S/C25H32N4O3/c1-3-17(2)23(29-25(32)27-14-18-9-5-4-6-10-18)24(31)28-20(16-30)13-19-15-26-22-12-8-7-11-21(19)22/h4-12,15,17,20,23,26,30H,3,13-14,16H2,1-2H3,(H,28,31)(H2,27,29,32)/t17?,20-,23-/m0/s1
InChIKeyGITMPXISEIHDGR-FOLYQGEWSA-N
XLogP3.10
TPSA106.25 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 53.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid
CID 19945949
2-benzyl-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-phenylpropanamide
CID 10716621
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 19946029
2-[[(2S)-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]acetic acid
CID 67308701
2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-methylpentanoyl]amino]-3-methylpentanoic acid
CID 19942241
2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]propanoylamino]propanoic acid
CID 19945641
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 19945955
(2S,3S)-2-[2-(1H-indol-3-yl)ethylcarbamoylamino]-3-methylpentanoic acid
CID 25427179
benzyl 2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoate
CID 174582730
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 19948290
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid
CID 19949801
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid
CID 19945967

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzylcarbamoylamino)-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-methylpentanamide?
The IUPAC name of (2S)-2-(benzylcarbamoylamino)-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-methylpentanamide (CID 70001543) is (2S)-2-(benzylcarbamoylamino)-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-methylpentanamide.
What is the SMILES notation for (2S)-2-(benzylcarbamoylamino)-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-methylpentanamide?
The canonical SMILES for (2S)-2-(benzylcarbamoylamino)-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-methylpentanamide is CCC(C)[C@H](NC(=O)NCc1ccccc1)C(=O)N[C@H](CO)Cc1c[nH]c2ccccc12.
What is the InChIKey of (2S)-2-(benzylcarbamoylamino)-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-methylpentanamide?
The InChIKey is GITMPXISEIHDGR-FOLYQGEWSA-N. The full InChI is InChI=1S/C25H32N4O3/c1-3-17(2)23(29-25(32)27-14-18-9-5-4-6-10-18)24(31)28-20(16-30)13-19-15-26-22-12-8-7-11-21(19)22/h4-12,15,17,20,23,26,30H,3,13-14,16H2,1-2H3,(H,28,31)(H2,27,29,32)/t17?,20-,23-/m0/s1.
What are the key properties of (2S)-2-(benzylcarbamoylamino)-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-methylpentanamide?
(2S)-2-(benzylcarbamoylamino)-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-methylpentanamide has a molecular weight of 436.56 g/mol, XLogP of 3.10, 10 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzylcarbamoylamino)-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-methylpentanamide is sourced from PubChem (CID 70001543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).