N-methyl-N-[(2S)-2-[[(2S)-2-[2-methylpropyl(nitroso)amino]-3-phenylpropyl]-nitrosoamino]-3-phenylpropyl]nitrous amide

C23H32N6O3 — CID 11037551

IUPACN-methyl-N-[(2S)-2-[[(2S)-2-[2-methylpropyl(nitroso)amino]-3-phenylpropyl]-nitrosoamino]-3-phenylpropyl]nitrous amide
SMILESCC(C)CN(N=O)[C@@H](Cc1ccccc1)CN(N=O)[C@@H](Cc1ccccc1)CN(C)N=O
InChIInChI=1S/C23H32N6O3/c1-19(2)16-28(25-31)23(15-21-12-8-5-9-13-21)18-29(26-32)22(17-27(3)24-30)14-20-10-6-4-7-11-20/h4-13,19,22-23H,14-18H2,1-3H3/t22-,23-/m0/s1
InChIKeyKTCWNRNOXRFDOY-GOTSBHOMSA-N
MW440.55 g/mol
LogP4.45
Rot. Bonds15

About N-methyl-N-[(2S)-2-[[(2S)-2-[2-methylpropyl(nitroso)amino]-3-phenylpropyl]-nitrosoamino]-3-phenylpropyl]nitrous amide

N-methyl-N-[(2S)-2-[[(2S)-2-[2-methylpropyl(nitroso)amino]-3-phenylpropyl]-nitrosoamino]-3-phenylpropyl]nitrous amide (PubChem CID 11037551) has the molecular formula C23H32N6O3 and a molecular weight of 440.55 g/mol. Its IUPAC name is N-methyl-N-[(2S)-2-[[(2S)-2-[2-methylpropyl(nitroso)amino]-3-phenylpropyl]-nitrosoamino]-3-phenylpropyl]nitrous amide.

Molecular Properties

Compound NameN-methyl-N-[(2S)-2-[[(2S)-2-[2-methylpropyl(nitroso)amino]-3-phenylpropyl]-nitrosoamino]-3-phenylpropyl]nitrous amide
PubChem CID11037551
Molecular FormulaC23H32N6O3
Molecular Weight440.55 g/mol
Exact Mass440.25
IUPAC NameN-methyl-N-[(2S)-2-[[(2S)-2-[2-methylpropyl(nitroso)amino]-3-phenylpropyl]-nitrosoamino]-3-phenylpropyl]nitrous amide
SMILESCC(C)CN(N=O)[C@@H](Cc1ccccc1)CN(N=O)[C@@H](Cc1ccccc1)CN(C)N=O
InChIInChI=1S/C23H32N6O3/c1-19(2)16-28(25-31)23(15-21-12-8-5-9-13-21)18-29(26-32)22(17-27(3)24-30)14-20-10-6-4-7-11-20/h4-13,19,22-23H,14-18H2,1-3H3/t22-,23-/m0/s1
InChIKeyKTCWNRNOXRFDOY-GOTSBHOMSA-N
XLogP4.45
TPSA98.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(2S)-2-[[(2S)-2-[2-methylpropyl(nitroso)amino]-3-phenylpropyl]-nitrosoamino]-3-phenylpropyl]nitrous amide?
The IUPAC name of N-methyl-N-[(2S)-2-[[(2S)-2-[2-methylpropyl(nitroso)amino]-3-phenylpropyl]-nitrosoamino]-3-phenylpropyl]nitrous amide (CID 11037551) is N-methyl-N-[(2S)-2-[[(2S)-2-[2-methylpropyl(nitroso)amino]-3-phenylpropyl]-nitrosoamino]-3-phenylpropyl]nitrous amide.
What is the SMILES notation for N-methyl-N-[(2S)-2-[[(2S)-2-[2-methylpropyl(nitroso)amino]-3-phenylpropyl]-nitrosoamino]-3-phenylpropyl]nitrous amide?
The canonical SMILES for N-methyl-N-[(2S)-2-[[(2S)-2-[2-methylpropyl(nitroso)amino]-3-phenylpropyl]-nitrosoamino]-3-phenylpropyl]nitrous amide is CC(C)CN(N=O)[C@@H](Cc1ccccc1)CN(N=O)[C@@H](Cc1ccccc1)CN(C)N=O.
What is the InChIKey of N-methyl-N-[(2S)-2-[[(2S)-2-[2-methylpropyl(nitroso)amino]-3-phenylpropyl]-nitrosoamino]-3-phenylpropyl]nitrous amide?
The InChIKey is KTCWNRNOXRFDOY-GOTSBHOMSA-N. The full InChI is InChI=1S/C23H32N6O3/c1-19(2)16-28(25-31)23(15-21-12-8-5-9-13-21)18-29(26-32)22(17-27(3)24-30)14-20-10-6-4-7-11-20/h4-13,19,22-23H,14-18H2,1-3H3/t22-,23-/m0/s1.
What are the key properties of N-methyl-N-[(2S)-2-[[(2S)-2-[2-methylpropyl(nitroso)amino]-3-phenylpropyl]-nitrosoamino]-3-phenylpropyl]nitrous amide?
N-methyl-N-[(2S)-2-[[(2S)-2-[2-methylpropyl(nitroso)amino]-3-phenylpropyl]-nitrosoamino]-3-phenylpropyl]nitrous amide has a molecular weight of 440.55 g/mol, XLogP of 4.45, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(2S)-2-[[(2S)-2-[2-methylpropyl(nitroso)amino]-3-phenylpropyl]-nitrosoamino]-3-phenylpropyl]nitrous amide is sourced from PubChem (CID 11037551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).