(4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-ethyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide

C27H42N4O3 — CID 178083801

About (4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-ethyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide

(4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-ethyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide (PubChem CID 178083801) has the molecular formula C27H42N4O3 and a molecular weight of 470.66 g/mol. Its IUPAC name is (4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-ethyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-ethyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide
• PubChem CID: 178083801
• Molecular Formula: C27H42N4O3
• Molecular Weight: 470.66 g/mol
• Exact Mass: 470.33
• IUPAC Name: (4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-ethyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide
• SMILES: CC[C@H]1CC(C(=O)NC2CCCc3ccccc32)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C1
• InChI: InChI=1S/C27H42N4O3/c1-7-18-15-22(25(33)29-21-14-10-12-19-11-8-9-13-20(19)21)31(16-18)26(34)23(27(3,4)5)30-24(32)17(2)28-6/h8-9,11,13,17-18,21-23,28H,7,10,12,14-16H2,1-6H3,(H,29,33)(H,30,32)/t17-,18-,21?,22?,23+/m0/s1
• InChIKey: UVTIKCZVHQSWKZ-GXOPUDRZSA-N
• XLogP: 2.95
• TPSA: 90.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.66
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-ethyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide (CID 178083801) is (4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-ethyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide.

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

The canonical SMILES for (4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-ethyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide is CC[C@H]1CC(C(=O)NC2CCCc3ccccc32)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C1.

What is the InChIKey of (4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-ethyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide?

The InChIKey is UVTIKCZVHQSWKZ-GXOPUDRZSA-N. The full InChI is InChI=1S/C27H42N4O3/c1-7-18-15-22(25(33)29-21-14-10-12-19-11-8-9-13-20(19)21)31(16-18)26(34)23(27(3,4)5)30-24(32)17(2)28-6/h8-9,11,13,17-18,21-23,28H,7,10,12,14-16H2,1-6H3,(H,29,33)(H,30,32)/t17-,18-,21?,22?,23+/m0/s1.

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

(4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-ethyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide has a molecular weight of 470.66 g/mol, XLogP of 2.95, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-ethyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 178083801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).