N-[2-[[(2S,3S)-3-methyl-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-3-methyl-1-[(2S)-2-(2-methylpropanoylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide

C67H89N9O10 — CID 88927126

About N-[2-[[(2S,3S)-3-methyl-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-3-methyl-1-[(2S)-2-(2-methylpropanoylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide

N-[2-[[(2S,3S)-3-methyl-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-3-methyl-1-[(2S)-2-(2-methylpropanoylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide (PubChem CID 88927126) has the molecular formula C67H89N9O10 and a molecular weight of 1180.50 g/mol. Its IUPAC name is N-[2-[[(2S,3S)-3-methyl-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-3-methyl-1-[(2S)-2-(2-methylpropanoylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[[(2S,3S)-3-methyl-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-3-methyl-1-[(2S)-2-(2-methylpropanoylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide
• PubChem CID: 88927126
• Molecular Formula: C67H89N9O10
• Molecular Weight: 1180.50 g/mol
• Exact Mass: 1179.67
• IUPAC Name: N-[2-[[(2S,3S)-3-methyl-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-3-methyl-1-[(2S)-2-(2-methylpropanoylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H](C)[C@H]1CN(CCc1ccccc1)C(=O)CNC(=O)c1ccc(-c2ccc(C(=O)NCC(=O)N(CCc3ccccc3)C3[C@@H](C)CCN3C(=O)[C@@H](NC(=O)C(C)C)C3CCOCC3)cc2)cc1)C1CCOCC1
• InChI: InChI=1S/C67H89N9O10/c1-44(2)61(79)71-60(53-31-39-86-40-32-53)67(84)76-35-26-46(4)65(76)75(36-28-49-15-11-8-12-16-49)58(78)42-70-64(82)55-23-19-51(20-24-55)50-17-21-54(22-18-50)63(81)69-41-57(77)73(33-27-48-13-9-7-10-14-48)43-56-45(3)25-34-74(56)66(83)59(52-29-37-85-38-30-52)72-62(80)47(5)68-6/h7-24,44-47,52-53,56,59-60,65,68H,25-43H2,1-6H3,(H,69,81)(H,70,82)(H,71,79)(H,72,80)/t45-,46-,47-,56+,59-,60-,65?/m0/s1
• InChIKey: BSUHRNSVBNBXKT-AHWUFBSVSA-N
• XLogP: 5.47
• TPSA: 228.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1180.50
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S,3S)-3-methyl-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-3-methyl-1-[(2S)-2-(2-methylpropanoylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide?

The IUPAC name of N-[2-[[(2S,3S)-3-methyl-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-3-methyl-1-[(2S)-2-(2-methylpropanoylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide (CID 88927126) is N-[2-[[(2S,3S)-3-methyl-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-3-methyl-1-[(2S)-2-(2-methylpropanoylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide.

What is the SMILES notation for N-[2-[[(2S,3S)-3-methyl-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-3-methyl-1-[(2S)-2-(2-methylpropanoylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide?

The canonical SMILES for N-[2-[[(2S,3S)-3-methyl-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-3-methyl-1-[(2S)-2-(2-methylpropanoylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H](C)[C@H]1CN(CCc1ccccc1)C(=O)CNC(=O)c1ccc(-c2ccc(C(=O)NCC(=O)N(CCc3ccccc3)C3[C@@H](C)CCN3C(=O)[C@@H](NC(=O)C(C)C)C3CCOCC3)cc2)cc1)C1CCOCC1.

What is the InChIKey of N-[2-[[(2S,3S)-3-methyl-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-3-methyl-1-[(2S)-2-(2-methylpropanoylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide?

The InChIKey is BSUHRNSVBNBXKT-AHWUFBSVSA-N. The full InChI is InChI=1S/C67H89N9O10/c1-44(2)61(79)71-60(53-31-39-86-40-32-53)67(84)76-35-26-46(4)65(76)75(36-28-49-15-11-8-12-16-49)58(78)42-70-64(82)55-23-19-51(20-24-55)50-17-21-54(22-18-50)63(81)69-41-57(77)73(33-27-48-13-9-7-10-14-48)43-56-45(3)25-34-74(56)66(83)59(52-29-37-85-38-30-52)72-62(80)47(5)68-6/h7-24,44-47,52-53,56,59-60,65,68H,25-43H2,1-6H3,(H,69,81)(H,70,82)(H,71,79)(H,72,80)/t45-,46-,47-,56+,59-,60-,65?/m0/s1.

What are the key properties of N-[2-[[(2S,3S)-3-methyl-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-3-methyl-1-[(2S)-2-(2-methylpropanoylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide?

N-[2-[[(2S,3S)-3-methyl-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-3-methyl-1-[(2S)-2-(2-methylpropanoylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide has a molecular weight of 1180.50 g/mol, XLogP of 5.47, 25 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(2S,3S)-3-methyl-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-3-methyl-1-[(2S)-2-(2-methylpropanoylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide is sourced from PubChem (CID 88927126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).