(2S)-2-[[2-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoic acid

C54H74N8O8 — CID 126517274

About (2S)-2-[[2-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoic acid

(2S)-2-[[2-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 126517274) has the molecular formula C54H74N8O8 and a molecular weight of 963.23 g/mol. Its IUPAC name is (2S)-2-[[2-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoic acid
• PubChem CID: 126517274
• Molecular Formula: C54H74N8O8
• Molecular Weight: 963.23 g/mol
• Exact Mass: 962.56
• IUPAC Name: (2S)-2-[[2-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoic acid
• SMILES: CN[C@@H](C)C(=O)NC(C(=O)N1Cc2cc(C3C[C@@H](C(=O)N[C@@H]4CCCc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)ccc2CC1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)(C)C
• InChI: InChI=1S/C54H74N8O8/c1-31(55-9)46(63)59-44(53(3,4)5)50(67)61-29-37-26-35(23-24-36(37)27-42(61)49(66)58-41(52(69)70)25-33-17-12-11-13-18-33)38-28-43(48(65)57-40-22-16-20-34-19-14-15-21-39(34)40)62(30-38)51(68)45(54(6,7)8)60-47(64)32(2)56-10/h11-15,17-19,21,23-24,26,31-32,38,40-45,55-56H,16,20,22,25,27-30H2,1-10H3,(H,57,65)(H,58,66)(H,59,63)(H,60,64)(H,69,70)/t31-,32-,38?,40+,41-,42?,43-,44?,45+/m0/s1
• InChIKey: RTHPBQOGAJQTQS-IGGGFLSRSA-N
• XLogP: 3.91
• TPSA: 218.38 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	963.23
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[2-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoic acid (CID 126517274) is (2S)-2-[[2-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[2-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[2-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoic acid is CN[C@@H](C)C(=O)NC(C(=O)N1Cc2cc(C3C[C@@H](C(=O)N[C@@H]4CCCc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)ccc2CC1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)(C)C.

What is the InChIKey of (2S)-2-[[2-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoic acid?

The InChIKey is RTHPBQOGAJQTQS-IGGGFLSRSA-N. The full InChI is InChI=1S/C54H74N8O8/c1-31(55-9)46(63)59-44(53(3,4)5)50(67)61-29-37-26-35(23-24-36(37)27-42(61)49(66)58-41(52(69)70)25-33-17-12-11-13-18-33)38-28-43(48(65)57-40-22-16-20-34-19-14-15-21-39(34)40)62(30-38)51(68)45(54(6,7)8)60-47(64)32(2)56-10/h11-15,17-19,21,23-24,26,31-32,38,40-45,55-56H,16,20,22,25,27-30H2,1-10H3,(H,57,65)(H,58,66)(H,59,63)(H,60,64)(H,69,70)/t31-,32-,38?,40+,41-,42?,43-,44?,45+/m0/s1.

What are the key properties of (2S)-2-[[2-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[2-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 963.23 g/mol, XLogP of 3.91, 16 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 126517274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).