(2S)-N-[4-(carbamoylamino)butyl]-3-methyl-2-[(1-methylcyclotetradecyl)amino]butanamide

C25H50N4O2 — CID 130469170

IUPAC(2S)-N-[4-(carbamoylamino)butyl]-3-methyl-2-[(1-methylcyclotetradecyl)amino]butanamide
SMILESCC(C)[C@H](NC1(C)CCCCCCCCCCCCC1)C(=O)NCCCCNC(N)=O
InChIInChI=1S/C25H50N4O2/c1-21(2)22(23(30)27-19-15-16-20-28-24(26)31)29-25(3)17-13-11-9-7-5-4-6-8-10-12-14-18-25/h21-22,29H,4-20H2,1-3H3,(H,27,30)(H3,26,28,31)/t22-/m0/s1
InChIKeyRSMGPXHBAYPZBT-QFIPXVFZSA-N
MW438.70 g/mol
LogP5.01
Rot. Bonds9

About (2S)-N-[4-(carbamoylamino)butyl]-3-methyl-2-[(1-methylcyclotetradecyl)amino]butanamide

(2S)-N-[4-(carbamoylamino)butyl]-3-methyl-2-[(1-methylcyclotetradecyl)amino]butanamide (PubChem CID 130469170) has the molecular formula C25H50N4O2 and a molecular weight of 438.70 g/mol. Its IUPAC name is (2S)-N-[4-(carbamoylamino)butyl]-3-methyl-2-[(1-methylcyclotetradecyl)amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[4-(carbamoylamino)butyl]-3-methyl-2-[(1-methylcyclotetradecyl)amino]butanamide
PubChem CID130469170
Molecular FormulaC25H50N4O2
Molecular Weight438.70 g/mol
Exact Mass438.39
IUPAC Name(2S)-N-[4-(carbamoylamino)butyl]-3-methyl-2-[(1-methylcyclotetradecyl)amino]butanamide
SMILESCC(C)[C@H](NC1(C)CCCCCCCCCCCCC1)C(=O)NCCCCNC(N)=O
InChIInChI=1S/C25H50N4O2/c1-21(2)22(23(30)27-19-15-16-20-28-24(26)31)29-25(3)17-13-11-9-7-5-4-6-8-10-12-14-18-25/h21-22,29H,4-20H2,1-3H3,(H,27,30)(H3,26,28,31)/t22-/m0/s1
InChIKeyRSMGPXHBAYPZBT-QFIPXVFZSA-N
XLogP5.01
TPSA96.25 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.70
LogP ≤ 55.01
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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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(carbamoylamino)butyl]-3-methyl-2-[(1-methylcyclotetradecyl)amino]butanamide?
The IUPAC name of (2S)-N-[4-(carbamoylamino)butyl]-3-methyl-2-[(1-methylcyclotetradecyl)amino]butanamide (CID 130469170) is (2S)-N-[4-(carbamoylamino)butyl]-3-methyl-2-[(1-methylcyclotetradecyl)amino]butanamide.
What is the SMILES notation for (2S)-N-[4-(carbamoylamino)butyl]-3-methyl-2-[(1-methylcyclotetradecyl)amino]butanamide?
The canonical SMILES for (2S)-N-[4-(carbamoylamino)butyl]-3-methyl-2-[(1-methylcyclotetradecyl)amino]butanamide is CC(C)[C@H](NC1(C)CCCCCCCCCCCCC1)C(=O)NCCCCNC(N)=O.
What is the InChIKey of (2S)-N-[4-(carbamoylamino)butyl]-3-methyl-2-[(1-methylcyclotetradecyl)amino]butanamide?
The InChIKey is RSMGPXHBAYPZBT-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H50N4O2/c1-21(2)22(23(30)27-19-15-16-20-28-24(26)31)29-25(3)17-13-11-9-7-5-4-6-8-10-12-14-18-25/h21-22,29H,4-20H2,1-3H3,(H,27,30)(H3,26,28,31)/t22-/m0/s1.
What are the key properties of (2S)-N-[4-(carbamoylamino)butyl]-3-methyl-2-[(1-methylcyclotetradecyl)amino]butanamide?
(2S)-N-[4-(carbamoylamino)butyl]-3-methyl-2-[(1-methylcyclotetradecyl)amino]butanamide has a molecular weight of 438.70 g/mol, XLogP of 5.01, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-(carbamoylamino)butyl]-3-methyl-2-[(1-methylcyclotetradecyl)amino]butanamide is sourced from PubChem (CID 130469170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).