(2S)-N-[(2R)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-methylamino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-N,2-dimethyl-3-oxodecanamide

C28H45N3O5 — CID 23425796

IUPAC(2S)-N-[(2R)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-methylamino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-N,2-dimethyl-3-oxodecanamide
SMILESCCCCCCCC(=O)[C@H](C)C(=O)N(C)[C@H](Cc1ccc(OC)cc1)C(=O)N(C)[C@H](C(N)=O)C(C)C
InChIInChI=1S/C28H45N3O5/c1-8-9-10-11-12-13-24(32)20(4)27(34)30(5)23(18-21-14-16-22(36-7)17-15-21)28(35)31(6)25(19(2)3)26(29)33/h14-17,19-20,23,25H,8-13,18H2,1-7H3,(H2,29,33)/t20-,23+,25-/m0/s1
InChIKeyKKNYIFDIQAVMQG-ZWSUVBHBSA-N
MW503.68 g/mol
LogP3.60
Rot. Bonds16

About (2S)-N-[(2R)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-methylamino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-N,2-dimethyl-3-oxodecanamide

(2S)-N-[(2R)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-methylamino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-N,2-dimethyl-3-oxodecanamide (PubChem CID 23425796) has the molecular formula C28H45N3O5 and a molecular weight of 503.68 g/mol. Its IUPAC name is (2S)-N-[(2R)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-methylamino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-N,2-dimethyl-3-oxodecanamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-methylamino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-N,2-dimethyl-3-oxodecanamide
PubChem CID23425796
Molecular FormulaC28H45N3O5
Molecular Weight503.68 g/mol
Exact Mass503.34
IUPAC Name(2S)-N-[(2R)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-methylamino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-N,2-dimethyl-3-oxodecanamide
SMILESCCCCCCCC(=O)[C@H](C)C(=O)N(C)[C@H](Cc1ccc(OC)cc1)C(=O)N(C)[C@H](C(N)=O)C(C)C
InChIInChI=1S/C28H45N3O5/c1-8-9-10-11-12-13-24(32)20(4)27(34)30(5)23(18-21-14-16-22(36-7)17-15-21)28(35)31(6)25(19(2)3)26(29)33/h14-17,19-20,23,25H,8-13,18H2,1-7H3,(H2,29,33)/t20-,23+,25-/m0/s1
InChIKeyKKNYIFDIQAVMQG-ZWSUVBHBSA-N
XLogP3.60
TPSA110.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.68
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2S)-N-[(2R)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-methylamino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-N,2-dimethyl-3-oxodecanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-methylamino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-N,2-dimethyl-3-oxodecanamide?
The IUPAC name of (2S)-N-[(2R)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-methylamino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-N,2-dimethyl-3-oxodecanamide (CID 23425796) is (2S)-N-[(2R)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-methylamino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-N,2-dimethyl-3-oxodecanamide.
What is the SMILES notation for (2S)-N-[(2R)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-methylamino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-N,2-dimethyl-3-oxodecanamide?
The canonical SMILES for (2S)-N-[(2R)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-methylamino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-N,2-dimethyl-3-oxodecanamide is CCCCCCCC(=O)[C@H](C)C(=O)N(C)[C@H](Cc1ccc(OC)cc1)C(=O)N(C)[C@H](C(N)=O)C(C)C.
What is the InChIKey of (2S)-N-[(2R)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-methylamino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-N,2-dimethyl-3-oxodecanamide?
The InChIKey is KKNYIFDIQAVMQG-ZWSUVBHBSA-N. The full InChI is InChI=1S/C28H45N3O5/c1-8-9-10-11-12-13-24(32)20(4)27(34)30(5)23(18-21-14-16-22(36-7)17-15-21)28(35)31(6)25(19(2)3)26(29)33/h14-17,19-20,23,25H,8-13,18H2,1-7H3,(H2,29,33)/t20-,23+,25-/m0/s1.
What are the key properties of (2S)-N-[(2R)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-methylamino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-N,2-dimethyl-3-oxodecanamide?
(2S)-N-[(2R)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-methylamino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-N,2-dimethyl-3-oxodecanamide has a molecular weight of 503.68 g/mol, XLogP of 3.60, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-methylamino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-N,2-dimethyl-3-oxodecanamide is sourced from PubChem (CID 23425796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).