(2S)-2-formamido-6-[[4-(3-formamido-3-methylbutoxy)-4-methylpentanoyl]amino]-N-(2,5,5-trimethylhexan-2-yl)hexanamide

C28H54N4O5 — CID 138527060

IUPAC(2S)-2-formamido-6-[[4-(3-formamido-3-methylbutoxy)-4-methylpentanoyl]amino]-N-(2,5,5-trimethylhexan-2-yl)hexanamide
SMILESCC(C)(C)CCC(C)(C)NC(=O)[C@H](CCCCNC(=O)CCC(C)(C)OCCC(C)(C)NC=O)NC=O
InChIInChI=1S/C28H54N4O5/c1-25(2,3)15-16-27(6,7)32-24(36)22(30-20-33)12-10-11-18-29-23(35)13-14-28(8,9)37-19-17-26(4,5)31-21-34/h20-22H,10-19H2,1-9H3,(H,29,35)(H,30,33)(H,31,34)(H,32,36)/t22-/m0/s1
InChIKeyHEMGOGPSEGDSRL-QFIPXVFZSA-N
MW526.76 g/mol
LogP3.60
Rot. Bonds20

About (2S)-2-formamido-6-[[4-(3-formamido-3-methylbutoxy)-4-methylpentanoyl]amino]-N-(2,5,5-trimethylhexan-2-yl)hexanamide

(2S)-2-formamido-6-[[4-(3-formamido-3-methylbutoxy)-4-methylpentanoyl]amino]-N-(2,5,5-trimethylhexan-2-yl)hexanamide (PubChem CID 138527060) has the molecular formula C28H54N4O5 and a molecular weight of 526.76 g/mol. Its IUPAC name is (2S)-2-formamido-6-[[4-(3-formamido-3-methylbutoxy)-4-methylpentanoyl]amino]-N-(2,5,5-trimethylhexan-2-yl)hexanamide.

Molecular Properties

Compound Name(2S)-2-formamido-6-[[4-(3-formamido-3-methylbutoxy)-4-methylpentanoyl]amino]-N-(2,5,5-trimethylhexan-2-yl)hexanamide
PubChem CID138527060
Molecular FormulaC28H54N4O5
Molecular Weight526.76 g/mol
Exact Mass526.41
IUPAC Name(2S)-2-formamido-6-[[4-(3-formamido-3-methylbutoxy)-4-methylpentanoyl]amino]-N-(2,5,5-trimethylhexan-2-yl)hexanamide
SMILESCC(C)(C)CCC(C)(C)NC(=O)[C@H](CCCCNC(=O)CCC(C)(C)OCCC(C)(C)NC=O)NC=O
InChIInChI=1S/C28H54N4O5/c1-25(2,3)15-16-27(6,7)32-24(36)22(30-20-33)12-10-11-18-29-23(35)13-14-28(8,9)37-19-17-26(4,5)31-21-34/h20-22H,10-19H2,1-9H3,(H,29,35)(H,30,33)(H,31,34)(H,32,36)/t22-/m0/s1
InChIKeyHEMGOGPSEGDSRL-QFIPXVFZSA-N
XLogP3.60
TPSA125.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.76
LogP ≤ 53.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[2,6-bis(3-sulfanylpropanoylamino)hexanoylamino]-6-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-6-oxohexyl]-2,6-bis(3-sulfanylpropanoylamino)hexanamide
CID 146587727
6-formamido-2-[[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyacetyl]amino]-N-(2-methyl-4-propan-2-yloxybutan-2-yl)hexanamide
CID 129180464
tert-butyl N-[2-methyl-4-[2-methyl-5-[[3-methyl-3-[3-methyl-3-(propanoylamino)butoxy]butyl]amino]-5-oxopentan-2-yl]oxybutan-2-yl]carbamate
CID 170128014
tert-butyl N-[2-[3-[[6-[[2-[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyacetyl]amino]-2-[[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyacetyl]amino]hexanoyl]amino]-3-methylbutoxy]propan-2-yl]carbamate;ethane
CID 145317463
N-[(5S)-5-(6,6-dimethylheptanoylamino)-6-[[6-[(7,7-dimethyl-6-oxooctyl)amino]-6-oxohexyl]amino]-6-oxohexyl]-6,6-dimethylheptanamide
CID 135302695
3-[3-(3-formamido-3-methylbutoxy)-3-methylbutoxy]-N-methylpropanamide
CID 167281122
methyl 2-formamido-5-[(6-hydroxy-5-methylhexyl)amino]-5-oxopentanoate
CID 170956290
4-butoxy-4-methyl-N-propylpentanamide
CID 156884877
N-(5,5-dimethylhexyl)-4,4-dimethylpentanamide
CID 59197749
N-(5,5-dimethylhexyl)-6,6-dimethylheptanamide
CID 155613162
N-(3,3-dimethylbutyl)-4-[3-(2,2-dimethylpropylsulfanyl)-3-methylbutoxy]-4-methylpentanamide
CID 134175289
tert-butyl N-[5-formamido-6-[2-[2-[2-[2-[2-[2-[2-[2-[3-[5-[4-(4-methylphenyl)butanoylamino]pentylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]carbamate
CID 176691727

Frequently Asked Questions

What is the IUPAC name of (2S)-2-formamido-6-[[4-(3-formamido-3-methylbutoxy)-4-methylpentanoyl]amino]-N-(2,5,5-trimethylhexan-2-yl)hexanamide?
The IUPAC name of (2S)-2-formamido-6-[[4-(3-formamido-3-methylbutoxy)-4-methylpentanoyl]amino]-N-(2,5,5-trimethylhexan-2-yl)hexanamide (CID 138527060) is (2S)-2-formamido-6-[[4-(3-formamido-3-methylbutoxy)-4-methylpentanoyl]amino]-N-(2,5,5-trimethylhexan-2-yl)hexanamide.
What is the SMILES notation for (2S)-2-formamido-6-[[4-(3-formamido-3-methylbutoxy)-4-methylpentanoyl]amino]-N-(2,5,5-trimethylhexan-2-yl)hexanamide?
The canonical SMILES for (2S)-2-formamido-6-[[4-(3-formamido-3-methylbutoxy)-4-methylpentanoyl]amino]-N-(2,5,5-trimethylhexan-2-yl)hexanamide is CC(C)(C)CCC(C)(C)NC(=O)[C@H](CCCCNC(=O)CCC(C)(C)OCCC(C)(C)NC=O)NC=O.
What is the InChIKey of (2S)-2-formamido-6-[[4-(3-formamido-3-methylbutoxy)-4-methylpentanoyl]amino]-N-(2,5,5-trimethylhexan-2-yl)hexanamide?
The InChIKey is HEMGOGPSEGDSRL-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H54N4O5/c1-25(2,3)15-16-27(6,7)32-24(36)22(30-20-33)12-10-11-18-29-23(35)13-14-28(8,9)37-19-17-26(4,5)31-21-34/h20-22H,10-19H2,1-9H3,(H,29,35)(H,30,33)(H,31,34)(H,32,36)/t22-/m0/s1.
What are the key properties of (2S)-2-formamido-6-[[4-(3-formamido-3-methylbutoxy)-4-methylpentanoyl]amino]-N-(2,5,5-trimethylhexan-2-yl)hexanamide?
(2S)-2-formamido-6-[[4-(3-formamido-3-methylbutoxy)-4-methylpentanoyl]amino]-N-(2,5,5-trimethylhexan-2-yl)hexanamide has a molecular weight of 526.76 g/mol, XLogP of 3.60, 20 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-formamido-6-[[4-(3-formamido-3-methylbutoxy)-4-methylpentanoyl]amino]-N-(2,5,5-trimethylhexan-2-yl)hexanamide is sourced from PubChem (CID 138527060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).