methyl (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoate

C25H48N4O5 — CID 134827086

IUPACmethyl (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)OC
InChIInChI=1S/C25H48N4O5/c1-10-17(8)21(24(32)28-20(13-16(6)7)25(33)34-9)29-23(31)19(12-15(4)5)27-22(30)18(26)11-14(2)3/h14-21H,10-13,26H2,1-9H3,(H,27,30)(H,28,32)(H,29,31)/t17-,18-,19-,20-,21-/m0/s1
InChIKeyCIHBWPFWURWBSX-SXYSDOLCSA-N
MW484.68 g/mol
LogP2.13
Rot. Bonds15

About methyl (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoate

methyl (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoate (PubChem CID 134827086) has the molecular formula C25H48N4O5 and a molecular weight of 484.68 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoate
PubChem CID134827086
Molecular FormulaC25H48N4O5
Molecular Weight484.68 g/mol
Exact Mass484.36
IUPAC Namemethyl (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)OC
InChIInChI=1S/C25H48N4O5/c1-10-17(8)21(24(32)28-20(13-16(6)7)25(33)34-9)29-23(31)19(12-15(4)5)27-22(30)18(26)11-14(2)3/h14-21H,10-13,26H2,1-9H3,(H,27,30)(H,28,32)(H,29,31)/t17-,18-,19-,20-,21-/m0/s1
InChIKeyCIHBWPFWURWBSX-SXYSDOLCSA-N
XLogP2.13
TPSA139.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.68
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[(2-azaniumylacetyl)amino]-4-methylpentanoate
CID 1548899
Ile-Leu
CID 7019083
Leucyl-Isoleucine
CID 435718
Leucyl-leucine-methyl ester
CID 7016877
Lys-Ile-Lys
CID 444446
LL dipeptide zwitterion
CID 6992072
Alanylleucine zwitterion
CID 6992128
Isoleucylleucine
CID 13817313
H-Lys-Leu-Lys-OH
CID 444506
5-HT-moduline
CID 7048566
H-Leu-ile-OH
CID 7010534
(2S)-2-[[(2S)-2-azaniumyl-4-methylpentanoyl]amino]propanoate
CID 6992295

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoate (CID 134827086) is methyl (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoate is CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoate?
The InChIKey is CIHBWPFWURWBSX-SXYSDOLCSA-N. The full InChI is InChI=1S/C25H48N4O5/c1-10-17(8)21(24(32)28-20(13-16(6)7)25(33)34-9)29-23(31)19(12-15(4)5)27-22(30)18(26)11-14(2)3/h14-21H,10-13,26H2,1-9H3,(H,27,30)(H,28,32)(H,29,31)/t17-,18-,19-,20-,21-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoate has a molecular weight of 484.68 g/mol, XLogP of 2.13, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 134827086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).