1-(2,2-dimethylpropanoyl)-N-[(2S)-1-[[(2S)-1-[[(4S,5S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]carbamoyl]nonan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-2-methyl-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide

C51H77N9O7 — CID 102504294

About 1-(2,2-dimethylpropanoyl)-N-[(2S)-1-[[(2S)-1-[[(4S,5S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]carbamoyl]nonan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-2-methyl-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide

1-(2,2-dimethylpropanoyl)-N-[(2S)-1-[[(2S)-1-[[(4S,5S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]carbamoyl]nonan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-2-methyl-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 102504294) has the molecular formula C51H77N9O7 and a molecular weight of 928.23 g/mol. Its IUPAC name is 1-(2,2-dimethylpropanoyl)-N-[(2S)-1-[[(2S)-1-[[(4S,5S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]carbamoyl]nonan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-2-methyl-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-(2,2-dimethylpropanoyl)-N-[(2S)-1-[[(2S)-1-[[(4S,5S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]carbamoyl]nonan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-2-methyl-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 102504294
• Molecular Formula: C51H77N9O7
• Molecular Weight: 928.23 g/mol
• Exact Mass: 927.59
• IUPAC Name: 1-(2,2-dimethylpropanoyl)-N-[(2S)-1-[[(2S)-1-[[(4S,5S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]carbamoyl]nonan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-2-methyl-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
• SMILES: CCC(C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)N(C)C(=O)[C@](C)(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C(C)(C)C)C(C)C)C(=O)NCc1ccccn1
• InChI: InChI=1S/C51H77N9O7/c1-12-34(6)43(47(65)54-30-36-21-16-17-23-53-36)57-44(62)38(33(4)5)27-42(61)39(25-32(2)3)56-45(63)41(26-37-29-52-31-55-37)59(11)49(67)51(10,28-35-19-14-13-15-20-35)58-46(64)40-22-18-24-60(40)48(66)50(7,8)9/h13-17,19-21,23,29,31-34,38-43,61H,12,18,22,24-28,30H2,1-11H3,(H,52,55)(H,54,65)(H,56,63)(H,57,62)(H,58,64)/t34?,38-,39-,40?,41-,42-,43-,51-/m0/s1
• InChIKey: KHBUOFQVOPEQGD-ZYQPODHKSA-N
• XLogP: 4.73
• TPSA: 218.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	928.23
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropanoyl)-N-[(2S)-1-[[(2S)-1-[[(4S,5S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]carbamoyl]nonan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-2-methyl-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-(2,2-dimethylpropanoyl)-N-[(2S)-1-[[(2S)-1-[[(4S,5S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]carbamoyl]nonan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-2-methyl-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide (CID 102504294) is 1-(2,2-dimethylpropanoyl)-N-[(2S)-1-[[(2S)-1-[[(4S,5S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]carbamoyl]nonan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-2-methyl-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-(2,2-dimethylpropanoyl)-N-[(2S)-1-[[(2S)-1-[[(4S,5S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]carbamoyl]nonan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-2-methyl-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-(2,2-dimethylpropanoyl)-N-[(2S)-1-[[(2S)-1-[[(4S,5S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]carbamoyl]nonan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-2-methyl-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide is CCC(C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)N(C)C(=O)[C@](C)(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C(C)(C)C)C(C)C)C(=O)NCc1ccccn1.

What is the InChIKey of 1-(2,2-dimethylpropanoyl)-N-[(2S)-1-[[(2S)-1-[[(4S,5S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]carbamoyl]nonan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-2-methyl-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is KHBUOFQVOPEQGD-ZYQPODHKSA-N. The full InChI is InChI=1S/C51H77N9O7/c1-12-34(6)43(47(65)54-30-36-21-16-17-23-53-36)57-44(62)38(33(4)5)27-42(61)39(25-32(2)3)56-45(63)41(26-37-29-52-31-55-37)59(11)49(67)51(10,28-35-19-14-13-15-20-35)58-46(64)40-22-18-24-60(40)48(66)50(7,8)9/h13-17,19-21,23,29,31-34,38-43,61H,12,18,22,24-28,30H2,1-11H3,(H,52,55)(H,54,65)(H,56,63)(H,57,62)(H,58,64)/t34?,38-,39-,40?,41-,42-,43-,51-/m0/s1.

What are the key properties of 1-(2,2-dimethylpropanoyl)-N-[(2S)-1-[[(2S)-1-[[(4S,5S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]carbamoyl]nonan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-2-methyl-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?

1-(2,2-dimethylpropanoyl)-N-[(2S)-1-[[(2S)-1-[[(4S,5S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]carbamoyl]nonan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-2-methyl-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 928.23 g/mol, XLogP of 4.73, 23 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,2-dimethylpropanoyl)-N-[(2S)-1-[[(2S)-1-[[(4S,5S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]carbamoyl]nonan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-2-methyl-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 102504294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).