(2S)-2-amino-N-[(2S)-1-[[(2S)-4,4-difluoro-1-oxo-1-[[(1S,2S)-2-phenylcyclopropyl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]-3,3-dimethyl-N-propylbutanamide

C25H38F2N4O3 — CID 70337894

IUPAC(2S)-2-amino-N-[(2S)-1-[[(2S)-4,4-difluoro-1-oxo-1-[[(1S,2S)-2-phenylcyclopropyl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]-3,3-dimethyl-N-propylbutanamide
SMILESCCCN(C(=O)[C@@H](N)C(C)(C)C)[C@@H](C)C(=O)N[C@@H](CC(F)F)C(=O)N[C@H]1C[C@H]1c1ccccc1
InChIInChI=1S/C25H38F2N4O3/c1-6-12-31(24(34)21(28)25(3,4)5)15(2)22(32)30-19(14-20(26)27)23(33)29-18-13-17(18)16-10-8-7-9-11-16/h7-11,15,17-21H,6,12-14,28H2,1-5H3,(H,29,33)(H,30,32)/t15-,17-,18-,19-,21+/m0/s1
InChIKeyGOEPNNSYXVCZDR-QLAGNHFFSA-N
MW480.60 g/mol
LogP2.80
Rot. Bonds11

About (2S)-2-amino-N-[(2S)-1-[[(2S)-4,4-difluoro-1-oxo-1-[[(1S,2S)-2-phenylcyclopropyl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]-3,3-dimethyl-N-propylbutanamide

(2S)-2-amino-N-[(2S)-1-[[(2S)-4,4-difluoro-1-oxo-1-[[(1S,2S)-2-phenylcyclopropyl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]-3,3-dimethyl-N-propylbutanamide (PubChem CID 70337894) has the molecular formula C25H38F2N4O3 and a molecular weight of 480.60 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-1-[[(2S)-4,4-difluoro-1-oxo-1-[[(1S,2S)-2-phenylcyclopropyl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]-3,3-dimethyl-N-propylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-1-[[(2S)-4,4-difluoro-1-oxo-1-[[(1S,2S)-2-phenylcyclopropyl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]-3,3-dimethyl-N-propylbutanamide
PubChem CID70337894
Molecular FormulaC25H38F2N4O3
Molecular Weight480.60 g/mol
Exact Mass480.29
IUPAC Name(2S)-2-amino-N-[(2S)-1-[[(2S)-4,4-difluoro-1-oxo-1-[[(1S,2S)-2-phenylcyclopropyl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]-3,3-dimethyl-N-propylbutanamide
SMILESCCCN(C(=O)[C@@H](N)C(C)(C)C)[C@@H](C)C(=O)N[C@@H](CC(F)F)C(=O)N[C@H]1C[C@H]1c1ccccc1
InChIInChI=1S/C25H38F2N4O3/c1-6-12-31(24(34)21(28)25(3,4)5)15(2)22(32)30-19(14-20(26)27)23(33)29-18-13-17(18)16-10-8-7-9-11-16/h7-11,15,17-21H,6,12-14,28H2,1-5H3,(H,29,33)(H,30,32)/t15-,17-,18-,19-,21+/m0/s1
InChIKeyGOEPNNSYXVCZDR-QLAGNHFFSA-N
XLogP2.80
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.60
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-N-[(2S)-1-[[(2S)-4,4-difluoro-1-oxo-1-[[(1S,2S)-2-phenylcyclopropyl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]-3,3-dimethyl-N-propylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-1-[[(2S)-4,4-difluoro-1-oxo-1-[[(1S,2S)-2-phenylcyclopropyl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]-3,3-dimethyl-N-propylbutanamide?
The IUPAC name of (2S)-2-amino-N-[(2S)-1-[[(2S)-4,4-difluoro-1-oxo-1-[[(1S,2S)-2-phenylcyclopropyl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]-3,3-dimethyl-N-propylbutanamide (CID 70337894) is (2S)-2-amino-N-[(2S)-1-[[(2S)-4,4-difluoro-1-oxo-1-[[(1S,2S)-2-phenylcyclopropyl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]-3,3-dimethyl-N-propylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-1-[[(2S)-4,4-difluoro-1-oxo-1-[[(1S,2S)-2-phenylcyclopropyl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]-3,3-dimethyl-N-propylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[(2S)-1-[[(2S)-4,4-difluoro-1-oxo-1-[[(1S,2S)-2-phenylcyclopropyl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]-3,3-dimethyl-N-propylbutanamide is CCCN(C(=O)[C@@H](N)C(C)(C)C)[C@@H](C)C(=O)N[C@@H](CC(F)F)C(=O)N[C@H]1C[C@H]1c1ccccc1.
What is the InChIKey of (2S)-2-amino-N-[(2S)-1-[[(2S)-4,4-difluoro-1-oxo-1-[[(1S,2S)-2-phenylcyclopropyl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]-3,3-dimethyl-N-propylbutanamide?
The InChIKey is GOEPNNSYXVCZDR-QLAGNHFFSA-N. The full InChI is InChI=1S/C25H38F2N4O3/c1-6-12-31(24(34)21(28)25(3,4)5)15(2)22(32)30-19(14-20(26)27)23(33)29-18-13-17(18)16-10-8-7-9-11-16/h7-11,15,17-21H,6,12-14,28H2,1-5H3,(H,29,33)(H,30,32)/t15-,17-,18-,19-,21+/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2S)-1-[[(2S)-4,4-difluoro-1-oxo-1-[[(1S,2S)-2-phenylcyclopropyl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]-3,3-dimethyl-N-propylbutanamide?
(2S)-2-amino-N-[(2S)-1-[[(2S)-4,4-difluoro-1-oxo-1-[[(1S,2S)-2-phenylcyclopropyl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]-3,3-dimethyl-N-propylbutanamide has a molecular weight of 480.60 g/mol, XLogP of 2.80, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S)-1-[[(2S)-4,4-difluoro-1-oxo-1-[[(1S,2S)-2-phenylcyclopropyl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]-3,3-dimethyl-N-propylbutanamide is sourced from PubChem (CID 70337894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).