N-[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrrolidin-3-yl]-4-[[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(1S,2R)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]cyclopentyl]propyl]phenoxy]methyl]benzamide

C61H80N8O7 — CID 73296022

About N-[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrrolidin-3-yl]-4-[[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(1S,2R)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]cyclopentyl]propyl]phenoxy]methyl]benzamide

N-[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrrolidin-3-yl]-4-[[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(1S,2R)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]cyclopentyl]propyl]phenoxy]methyl]benzamide (PubChem CID 73296022) has the molecular formula C61H80N8O7 and a molecular weight of 1037.36 g/mol. Its IUPAC name is N-[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrrolidin-3-yl]-4-[[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(1S,2R)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]cyclopentyl]propyl]phenoxy]methyl]benzamide.

Molecular Properties

• Compound Name: N-[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrrolidin-3-yl]-4-[[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(1S,2R)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]cyclopentyl]propyl]phenoxy]methyl]benzamide
• PubChem CID: 73296022
• Molecular Formula: C61H80N8O7
• Molecular Weight: 1037.36 g/mol
• Exact Mass: 1036.61
• IUPAC Name: N-[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrrolidin-3-yl]-4-[[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(1S,2R)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]cyclopentyl]propyl]phenoxy]methyl]benzamide
• SMILES: CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(OCc2ccc(C(=O)N[C@H]3CC(N[C@@H]4CCCc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)cc2)cc1)C(=O)[C@H]1CCC[C@H]1C(=O)N[C@@H]1CCCc2ccccc21
• InChI: InChI=1S/C61H80N8O7/c1-37(62-6)56(71)67-52(54(70)48-21-14-22-49(48)59(74)66-51-24-13-18-42-16-9-11-20-47(42)51)33-39-27-31-45(32-28-39)76-36-40-25-29-43(30-26-40)58(73)64-44-34-53(65-50-23-12-17-41-15-8-10-19-46(41)50)69(35-44)60(75)55(61(3,4)5)68-57(72)38(2)63-7/h8-11,15-16,19-20,25-32,37-38,44,48-53,55,62-63,65H,12-14,17-18,21-24,33-36H2,1-7H3,(H,64,73)(H,66,74)(H,67,71)(H,68,72)/t37-,38-,44-,48-,49+,50+,51+,52-,53?,55+/m0/s1
• InChIKey: KZEFYBJBWDBAHX-QMNPKPCGSA-N
• XLogP: 6.54
• TPSA: 199.10 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1037.36
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrrolidin-3-yl]-4-[[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(1S,2R)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]cyclopentyl]propyl]phenoxy]methyl]benzamide?

The IUPAC name of N-[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrrolidin-3-yl]-4-[[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(1S,2R)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]cyclopentyl]propyl]phenoxy]methyl]benzamide (CID 73296022) is N-[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrrolidin-3-yl]-4-[[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(1S,2R)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]cyclopentyl]propyl]phenoxy]methyl]benzamide.

What is the SMILES notation for N-[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrrolidin-3-yl]-4-[[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(1S,2R)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]cyclopentyl]propyl]phenoxy]methyl]benzamide?

The canonical SMILES for N-[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrrolidin-3-yl]-4-[[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(1S,2R)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]cyclopentyl]propyl]phenoxy]methyl]benzamide is CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(OCc2ccc(C(=O)N[C@H]3CC(N[C@@H]4CCCc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)cc2)cc1)C(=O)[C@H]1CCC[C@H]1C(=O)N[C@@H]1CCCc2ccccc21.

What is the InChIKey of N-[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrrolidin-3-yl]-4-[[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(1S,2R)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]cyclopentyl]propyl]phenoxy]methyl]benzamide?

The InChIKey is KZEFYBJBWDBAHX-QMNPKPCGSA-N. The full InChI is InChI=1S/C61H80N8O7/c1-37(62-6)56(71)67-52(54(70)48-21-14-22-49(48)59(74)66-51-24-13-18-42-16-9-11-20-47(42)51)33-39-27-31-45(32-28-39)76-36-40-25-29-43(30-26-40)58(73)64-44-34-53(65-50-23-12-17-41-15-8-10-19-46(41)50)69(35-44)60(75)55(61(3,4)5)68-57(72)38(2)63-7/h8-11,15-16,19-20,25-32,37-38,44,48-53,55,62-63,65H,12-14,17-18,21-24,33-36H2,1-7H3,(H,64,73)(H,66,74)(H,67,71)(H,68,72)/t37-,38-,44-,48-,49+,50+,51+,52-,53?,55+/m0/s1.

What are the key properties of N-[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrrolidin-3-yl]-4-[[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(1S,2R)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]cyclopentyl]propyl]phenoxy]methyl]benzamide?

N-[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrrolidin-3-yl]-4-[[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(1S,2R)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]cyclopentyl]propyl]phenoxy]methyl]benzamide has a molecular weight of 1037.36 g/mol, XLogP of 6.54, 20 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrrolidin-3-yl]-4-[[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(1S,2R)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]cyclopentyl]propyl]phenoxy]methyl]benzamide is sourced from PubChem (CID 73296022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).