(2S,4R)-4-[2-[3-(2-aminoethylcarbamoyl)-5-[2-[(3R,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]acetyl]phenyl]-2-oxoethyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide

C63H88N10O9 — CID 58384238

About (2S,4R)-4-[2-[3-(2-aminoethylcarbamoyl)-5-[2-[(3R,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]acetyl]phenyl]-2-oxoethyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide

(2S,4R)-4-[2-[3-(2-aminoethylcarbamoyl)-5-[2-[(3R,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]acetyl]phenyl]-2-oxoethyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (PubChem CID 58384238) has the molecular formula C63H88N10O9 and a molecular weight of 1129.46 g/mol. Its IUPAC name is (2S,4R)-4-[2-[3-(2-aminoethylcarbamoyl)-5-[2-[(3R,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]acetyl]phenyl]-2-oxoethyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-[2-[3-(2-aminoethylcarbamoyl)-5-[2-[(3R,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]acetyl]phenyl]-2-oxoethyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
• PubChem CID: 58384238
• Molecular Formula: C63H88N10O9
• Molecular Weight: 1129.46 g/mol
• Exact Mass: 1128.67
• IUPAC Name: (2S,4R)-4-[2-[3-(2-aminoethylcarbamoyl)-5-[2-[(3R,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]acetyl]phenyl]-2-oxoethyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](CC(=O)c2cc(C(=O)C[C@H]3C[C@@H](C(=O)N[C@@H]4CCCc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)cc(C(=O)NCCN)c2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
• InChI: InChI=1S/C63H88N10O9/c1-36(65-9)55(76)70-53(62(3,4)5)60(81)72-34-38(27-49(72)58(79)68-47-23-15-19-40-17-11-13-21-45(40)47)29-51(74)42-31-43(33-44(32-42)57(78)67-26-25-64)52(75)30-39-28-50(59(80)69-48-24-16-20-41-18-12-14-22-46(41)48)73(35-39)61(82)54(63(6,7)8)71-56(77)37(2)66-10/h11-14,17-18,21-22,31-33,36-39,47-50,53-54,65-66H,15-16,19-20,23-30,34-35,64H2,1-10H3,(H,67,78)(H,68,79)(H,69,80)(H,70,76)(H,71,77)/t36-,37-,38+,39+,47+,48+,49-,50-,53+,54+/m0/s1
• InChIKey: MPKMXPUFZGIWHW-GHYVACTMSA-N
• XLogP: 4.62
• TPSA: 270.34 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1129.46
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[2-[3-(2-aminoethylcarbamoyl)-5-[2-[(3R,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]acetyl]phenyl]-2-oxoethyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-[2-[3-(2-aminoethylcarbamoyl)-5-[2-[(3R,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]acetyl]phenyl]-2-oxoethyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (CID 58384238) is (2S,4R)-4-[2-[3-(2-aminoethylcarbamoyl)-5-[2-[(3R,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]acetyl]phenyl]-2-oxoethyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-4-[2-[3-(2-aminoethylcarbamoyl)-5-[2-[(3R,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]acetyl]phenyl]-2-oxoethyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-[2-[3-(2-aminoethylcarbamoyl)-5-[2-[(3R,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]acetyl]phenyl]-2-oxoethyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](CC(=O)c2cc(C(=O)C[C@H]3C[C@@H](C(=O)N[C@@H]4CCCc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)cc(C(=O)NCCN)c2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C.

What is the InChIKey of (2S,4R)-4-[2-[3-(2-aminoethylcarbamoyl)-5-[2-[(3R,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]acetyl]phenyl]-2-oxoethyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The InChIKey is MPKMXPUFZGIWHW-GHYVACTMSA-N. The full InChI is InChI=1S/C63H88N10O9/c1-36(65-9)55(76)70-53(62(3,4)5)60(81)72-34-38(27-49(72)58(79)68-47-23-15-19-40-17-11-13-21-45(40)47)29-51(74)42-31-43(33-44(32-42)57(78)67-26-25-64)52(75)30-39-28-50(59(80)69-48-24-16-20-41-18-12-14-22-46(41)48)73(35-39)61(82)54(63(6,7)8)71-56(77)37(2)66-10/h11-14,17-18,21-22,31-33,36-39,47-50,53-54,65-66H,15-16,19-20,23-30,34-35,64H2,1-10H3,(H,67,78)(H,68,79)(H,69,80)(H,70,76)(H,71,77)/t36-,37-,38+,39+,47+,48+,49-,50-,53+,54+/m0/s1.

What are the key properties of (2S,4R)-4-[2-[3-(2-aminoethylcarbamoyl)-5-[2-[(3R,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]acetyl]phenyl]-2-oxoethyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

(2S,4R)-4-[2-[3-(2-aminoethylcarbamoyl)-5-[2-[(3R,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]acetyl]phenyl]-2-oxoethyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide has a molecular weight of 1129.46 g/mol, XLogP of 4.62, 21 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-[2-[3-(2-aminoethylcarbamoyl)-5-[2-[(3R,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]acetyl]phenyl]-2-oxoethyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 58384238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).