(2S)-N-[2-[[(2S)-1-[acetyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-3-methylbutan-2-yl]-methylamino]-2-oxoethyl]-2-ethyl-3-methyl-3-phenylbutanamide;formamide;2-methylpropane

C34H59N5O5 — CID 157119081

IUPAC(2S)-N-[2-[[(2S)-1-[acetyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-3-methylbutan-2-yl]-methylamino]-2-oxoethyl]-2-ethyl-3-methyl-3-phenylbutanamide;formamide;2-methylpropane
SMILESCC(C)C.CC[C@H](C(=O)NCC(=O)N(C)[C@H](CN(CC(=O)N1CCCC1)C(C)=O)C(C)C)C(C)(C)c1ccccc1.NC=O
InChIInChI=1S/C29H46N4O4.C4H10.CH3NO/c1-8-24(29(5,6)23-14-10-9-11-15-23)28(37)30-18-26(35)31(7)25(21(2)3)19-33(22(4)34)20-27(36)32-16-12-13-17-32;1-4(2)3;2-1-3/h9-11,14-15,21,24-25H,8,12-13,16-20H2,1-7H3,(H,30,37);4H,1-3H3;1H,(H2,2,3)/t24-,25-;;/m1../s1
InChIKeyAHTBUDYTNWTFGG-LBDKHHEASA-N
MW617.88 g/mol
LogP3.82
Rot. Bonds12

About (2S)-N-[2-[[(2S)-1-[acetyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-3-methylbutan-2-yl]-methylamino]-2-oxoethyl]-2-ethyl-3-methyl-3-phenylbutanamide;formamide;2-methylpropane

(2S)-N-[2-[[(2S)-1-[acetyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-3-methylbutan-2-yl]-methylamino]-2-oxoethyl]-2-ethyl-3-methyl-3-phenylbutanamide;formamide;2-methylpropane (PubChem CID 157119081) has the molecular formula C34H59N5O5 and a molecular weight of 617.88 g/mol. Its IUPAC name is (2S)-N-[2-[[(2S)-1-[acetyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-3-methylbutan-2-yl]-methylamino]-2-oxoethyl]-2-ethyl-3-methyl-3-phenylbutanamide;formamide;2-methylpropane.

Molecular Properties

Compound Name(2S)-N-[2-[[(2S)-1-[acetyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-3-methylbutan-2-yl]-methylamino]-2-oxoethyl]-2-ethyl-3-methyl-3-phenylbutanamide;formamide;2-methylpropane
PubChem CID157119081
Molecular FormulaC34H59N5O5
Molecular Weight617.88 g/mol
Exact Mass617.45
IUPAC Name(2S)-N-[2-[[(2S)-1-[acetyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-3-methylbutan-2-yl]-methylamino]-2-oxoethyl]-2-ethyl-3-methyl-3-phenylbutanamide;formamide;2-methylpropane
SMILESCC(C)C.CC[C@H](C(=O)NCC(=O)N(C)[C@H](CN(CC(=O)N1CCCC1)C(C)=O)C(C)C)C(C)(C)c1ccccc1.NC=O
InChIInChI=1S/C29H46N4O4.C4H10.CH3NO/c1-8-24(29(5,6)23-14-10-9-11-15-23)28(37)30-18-26(35)31(7)25(21(2)3)19-33(22(4)34)20-27(36)32-16-12-13-17-32;1-4(2)3;2-1-3/h9-11,14-15,21,24-25H,8,12-13,16-20H2,1-7H3,(H,30,37);4H,1-3H3;1H,(H2,2,3)/t24-,25-;;/m1../s1
InChIKeyAHTBUDYTNWTFGG-LBDKHHEASA-N
XLogP3.82
TPSA133.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.88
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-N-[2-[[(2S)-1-[acetyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-3-methylbutan-2-yl]-methylamino]-2-oxoethyl]-2-ethyl-3-methyl-3-phenylbutanamide;formamide;2-methylpropane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[[(2S)-1-[acetyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-3-methylbutan-2-yl]-methylamino]-2-oxoethyl]-2-ethyl-3-methyl-3-phenylbutanamide;formamide;2-methylpropane?
The IUPAC name of (2S)-N-[2-[[(2S)-1-[acetyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-3-methylbutan-2-yl]-methylamino]-2-oxoethyl]-2-ethyl-3-methyl-3-phenylbutanamide;formamide;2-methylpropane (CID 157119081) is (2S)-N-[2-[[(2S)-1-[acetyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-3-methylbutan-2-yl]-methylamino]-2-oxoethyl]-2-ethyl-3-methyl-3-phenylbutanamide;formamide;2-methylpropane.
What is the SMILES notation for (2S)-N-[2-[[(2S)-1-[acetyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-3-methylbutan-2-yl]-methylamino]-2-oxoethyl]-2-ethyl-3-methyl-3-phenylbutanamide;formamide;2-methylpropane?
The canonical SMILES for (2S)-N-[2-[[(2S)-1-[acetyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-3-methylbutan-2-yl]-methylamino]-2-oxoethyl]-2-ethyl-3-methyl-3-phenylbutanamide;formamide;2-methylpropane is CC(C)C.CC[C@H](C(=O)NCC(=O)N(C)[C@H](CN(CC(=O)N1CCCC1)C(C)=O)C(C)C)C(C)(C)c1ccccc1.NC=O.
What is the InChIKey of (2S)-N-[2-[[(2S)-1-[acetyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-3-methylbutan-2-yl]-methylamino]-2-oxoethyl]-2-ethyl-3-methyl-3-phenylbutanamide;formamide;2-methylpropane?
The InChIKey is AHTBUDYTNWTFGG-LBDKHHEASA-N. The full InChI is InChI=1S/C29H46N4O4.C4H10.CH3NO/c1-8-24(29(5,6)23-14-10-9-11-15-23)28(37)30-18-26(35)31(7)25(21(2)3)19-33(22(4)34)20-27(36)32-16-12-13-17-32;1-4(2)3;2-1-3/h9-11,14-15,21,24-25H,8,12-13,16-20H2,1-7H3,(H,30,37);4H,1-3H3;1H,(H2,2,3)/t24-,25-;;/m1../s1.
What are the key properties of (2S)-N-[2-[[(2S)-1-[acetyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-3-methylbutan-2-yl]-methylamino]-2-oxoethyl]-2-ethyl-3-methyl-3-phenylbutanamide;formamide;2-methylpropane?
(2S)-N-[2-[[(2S)-1-[acetyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-3-methylbutan-2-yl]-methylamino]-2-oxoethyl]-2-ethyl-3-methyl-3-phenylbutanamide;formamide;2-methylpropane has a molecular weight of 617.88 g/mol, XLogP of 3.82, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[[(2S)-1-[acetyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-3-methylbutan-2-yl]-methylamino]-2-oxoethyl]-2-ethyl-3-methyl-3-phenylbutanamide;formamide;2-methylpropane is sourced from PubChem (CID 157119081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).