(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[(7S)-7-[[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-8-oxo-11-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]undec-4-ynoyl]amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide

C56H82N8O7 — CID 145496607

About (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[(7S)-7-[[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-8-oxo-11-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]undec-4-ynoyl]amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide

(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[(7S)-7-[[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-8-oxo-11-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]undec-4-ynoyl]amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (PubChem CID 145496607) has the molecular formula C56H82N8O7 and a molecular weight of 979.32 g/mol. Its IUPAC name is (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[(7S)-7-[[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-8-oxo-11-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]undec-4-ynoyl]amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[(7S)-7-[[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-8-oxo-11-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]undec-4-ynoyl]amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
• PubChem CID: 145496607
• Molecular Formula: C56H82N8O7
• Molecular Weight: 979.32 g/mol
• Exact Mass: 978.63
• IUPAC Name: (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[(7S)-7-[[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-8-oxo-11-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]undec-4-ynoyl]amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC#CCCC(=O)N[C@H]1C[C@@H](C(=O)N[C@@H]2CCCc3ccccc32)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C1)C(=O)CCC[C@@H]1CCCc2ccccc21)C(C)(C)C
• InChI: InChI=1S/C56H82N8O7/c1-35(57-9)50(67)62-48(55(3,4)5)53(70)61-44(46(65)31-20-26-38-24-18-23-37-21-14-16-27-41(37)38)29-12-11-13-32-47(66)59-40-33-45(52(69)60-43-30-19-25-39-22-15-17-28-42(39)43)64(34-40)54(71)49(56(6,7)8)63-51(68)36(2)58-10/h14-17,21-22,27-28,35-36,38,40,43-45,48-49,57-58H,13,18-20,23-26,29-34H2,1-10H3,(H,59,66)(H,60,69)(H,61,70)(H,62,67)(H,63,68)/t35-,36-,38-,40-,43+,44-,45-,48+,49+/m0/s1
• InChIKey: QNKDRCFIRFBIBR-MZTWHEDASA-N
• XLogP: 5.06
• TPSA: 206.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	979.32
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[(7S)-7-[[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-8-oxo-11-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]undec-4-ynoyl]amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[(7S)-7-[[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-8-oxo-11-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]undec-4-ynoyl]amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (CID 145496607) is (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[(7S)-7-[[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-8-oxo-11-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]undec-4-ynoyl]amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[(7S)-7-[[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-8-oxo-11-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]undec-4-ynoyl]amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[(7S)-7-[[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-8-oxo-11-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]undec-4-ynoyl]amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC#CCCC(=O)N[C@H]1C[C@@H](C(=O)N[C@@H]2CCCc3ccccc32)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C1)C(=O)CCC[C@@H]1CCCc2ccccc21)C(C)(C)C.

What is the InChIKey of (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[(7S)-7-[[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-8-oxo-11-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]undec-4-ynoyl]amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The InChIKey is QNKDRCFIRFBIBR-MZTWHEDASA-N. The full InChI is InChI=1S/C56H82N8O7/c1-35(57-9)50(67)62-48(55(3,4)5)53(70)61-44(46(65)31-20-26-38-24-18-23-37-21-14-16-27-41(37)38)29-12-11-13-32-47(66)59-40-33-45(52(69)60-43-30-19-25-39-22-15-17-28-42(39)43)64(34-40)54(71)49(56(6,7)8)63-51(68)36(2)58-10/h14-17,21-22,27-28,35-36,38,40,43-45,48-49,57-58H,13,18-20,23-26,29-34H2,1-10H3,(H,59,66)(H,60,69)(H,61,70)(H,62,67)(H,63,68)/t35-,36-,38-,40-,43+,44-,45-,48+,49+/m0/s1.

What are the key properties of (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[(7S)-7-[[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-8-oxo-11-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]undec-4-ynoyl]amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[(7S)-7-[[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-8-oxo-11-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]undec-4-ynoyl]amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide has a molecular weight of 979.32 g/mol, XLogP of 5.06, 20 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[(7S)-7-[[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-8-oxo-11-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]undec-4-ynoyl]amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 145496607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).