(2S)-5-amino-2-[[(3S)-2-[(2S)-2-[[(2S,4R)-4-aminopyrrolidin-2-yl]methylamino]-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid

C28H41F3N6O7 — CID 67754164

About (2S)-5-amino-2-[[(3S)-2-[(2S)-2-[[(2S,4R)-4-aminopyrrolidin-2-yl]methylamino]-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid

(2S)-5-amino-2-[[(3S)-2-[(2S)-2-[[(2S,4R)-4-aminopyrrolidin-2-yl]methylamino]-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 67754164) has the molecular formula C28H41F3N6O7 and a molecular weight of 630.67 g/mol. Its IUPAC name is (2S)-5-amino-2-[[(3S)-2-[(2S)-2-[[(2S,4R)-4-aminopyrrolidin-2-yl]methylamino]-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-5-amino-2-[[(3S)-2-[(2S)-2-[[(2S,4R)-4-aminopyrrolidin-2-yl]methylamino]-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 67754164
• Molecular Formula: C28H41F3N6O7
• Molecular Weight: 630.67 g/mol
• Exact Mass: 630.30
• IUPAC Name: (2S)-5-amino-2-[[(3S)-2-[(2S)-2-[[(2S,4R)-4-aminopyrrolidin-2-yl]methylamino]-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid
• SMILES: CC(C)(C)[C@H](NC[C@@H]1C[C@@H](N)CN1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H40N6O5.C2HF3O2/c1-26(2,3)22(30-13-18-11-17(27)12-29-18)24(35)32-14-16-7-5-4-6-15(16)10-20(32)23(34)31-19(25(36)37)8-9-21(28)33;3-2(4,5)1(6)7/h4-7,17-20,22,29-30H,8-14,27H2,1-3H3,(H2,28,33)(H,31,34)(H,36,37);(H,6,7)/t17-,18+,19+,20+,22-;/m1./s1
• InChIKey: ILPKLEHBCYXARM-IBBSBOODSA-N
• XLogP: 0.10
• TPSA: 217.18 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.67
LogP ≤ 5	0.10
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[[(3S)-2-[(2S)-2-[[(2S,4R)-4-aminopyrrolidin-2-yl]methylamino]-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-5-amino-2-[[(3S)-2-[(2S)-2-[[(2S,4R)-4-aminopyrrolidin-2-yl]methylamino]-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid (CID 67754164) is (2S)-5-amino-2-[[(3S)-2-[(2S)-2-[[(2S,4R)-4-aminopyrrolidin-2-yl]methylamino]-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S)-5-amino-2-[[(3S)-2-[(2S)-2-[[(2S,4R)-4-aminopyrrolidin-2-yl]methylamino]-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S)-5-amino-2-[[(3S)-2-[(2S)-2-[[(2S,4R)-4-aminopyrrolidin-2-yl]methylamino]-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid is CC(C)(C)[C@H](NC[C@@H]1C[C@@H](N)CN1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)O.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-5-amino-2-[[(3S)-2-[(2S)-2-[[(2S,4R)-4-aminopyrrolidin-2-yl]methylamino]-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is ILPKLEHBCYXARM-IBBSBOODSA-N. The full InChI is InChI=1S/C26H40N6O5.C2HF3O2/c1-26(2,3)22(30-13-18-11-17(27)12-29-18)24(35)32-14-16-7-5-4-6-15(16)10-20(32)23(34)31-19(25(36)37)8-9-21(28)33;3-2(4,5)1(6)7/h4-7,17-20,22,29-30H,8-14,27H2,1-3H3,(H2,28,33)(H,31,34)(H,36,37);(H,6,7)/t17-,18+,19+,20+,22-;/m1./s1.

What are the key properties of (2S)-5-amino-2-[[(3S)-2-[(2S)-2-[[(2S,4R)-4-aminopyrrolidin-2-yl]methylamino]-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid?

(2S)-5-amino-2-[[(3S)-2-[(2S)-2-[[(2S,4R)-4-aminopyrrolidin-2-yl]methylamino]-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 630.67 g/mol, XLogP of 0.10, 10 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-amino-2-[[(3S)-2-[(2S)-2-[[(2S,4R)-4-aminopyrrolidin-2-yl]methylamino]-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67754164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).