(2S)-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-[(1R)-5-[[(5R)-5-[[(2S)-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide

C51H75N9O7 — CID 175193520

About (2S)-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-[(1R)-5-[[(5R)-5-[[(2S)-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide

(2S)-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-[(1R)-5-[[(5R)-5-[[(2S)-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (PubChem CID 175193520) has the molecular formula C51H75N9O7 and a molecular weight of 926.22 g/mol. Its IUPAC name is (2S)-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-[(1R)-5-[[(5R)-5-[[(2S)-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-[(1R)-5-[[(5R)-5-[[(2S)-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
• PubChem CID: 175193520
• Molecular Formula: C51H75N9O7
• Molecular Weight: 926.22 g/mol
• Exact Mass: 925.58
• IUPAC Name: (2S)-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-[(1R)-5-[[(5R)-5-[[(2S)-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
• SMILES: CNC(C)C(=O)NC(C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2c(NC(=O)c3cccc4c3CCC[C@H]4NC(=O)[C@@H]3CCCN3C(=O)C(NC(=O)C(C)NC)C(C)(C)C)cccc21)C(C)(C)C
• InChI: InChI=1S/C51H75N9O7/c1-29(52-9)43(61)57-41(50(3,4)5)48(66)59-27-15-25-39(59)46(64)55-36-22-12-17-31-32(36)18-11-21-35(31)45(63)54-37-23-13-20-34-33(37)19-14-24-38(34)56-47(65)40-26-16-28-60(40)49(67)42(51(6,7)8)58-44(62)30(2)53-10/h11,13,18,20-21,23,29-30,36,38-42,52-53H,12,14-17,19,22,24-28H2,1-10H3,(H,54,63)(H,55,64)(H,56,65)(H,57,61)(H,58,62)/t29?,30?,36-,38-,39+,40+,41?,42?/m1/s1
• InChIKey: LXBMFQMREPPEQH-YCFMCQCXSA-N
• XLogP: 4.19
• TPSA: 210.18 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	926.22
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-[(1R)-5-[[(5R)-5-[[(2S)-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-[(1R)-5-[[(5R)-5-[[(2S)-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (CID 175193520) is (2S)-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-[(1R)-5-[[(5R)-5-[[(2S)-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-[(1R)-5-[[(5R)-5-[[(2S)-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-[(1R)-5-[[(5R)-5-[[(2S)-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide is CNC(C)C(=O)NC(C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2c(NC(=O)c3cccc4c3CCC[C@H]4NC(=O)[C@@H]3CCCN3C(=O)C(NC(=O)C(C)NC)C(C)(C)C)cccc21)C(C)(C)C.

What is the InChIKey of (2S)-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-[(1R)-5-[[(5R)-5-[[(2S)-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The InChIKey is LXBMFQMREPPEQH-YCFMCQCXSA-N. The full InChI is InChI=1S/C51H75N9O7/c1-29(52-9)43(61)57-41(50(3,4)5)48(66)59-27-15-25-39(59)46(64)55-36-22-12-17-31-32(36)18-11-21-35(31)45(63)54-37-23-13-20-34-33(37)19-14-24-38(34)56-47(65)40-26-16-28-60(40)49(67)42(51(6,7)8)58-44(62)30(2)53-10/h11,13,18,20-21,23,29-30,36,38-42,52-53H,12,14-17,19,22,24-28H2,1-10H3,(H,54,63)(H,55,64)(H,56,65)(H,57,61)(H,58,62)/t29?,30?,36-,38-,39+,40+,41?,42?/m1/s1.

What are the key properties of (2S)-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-[(1R)-5-[[(5R)-5-[[(2S)-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

(2S)-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-[(1R)-5-[[(5R)-5-[[(2S)-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide has a molecular weight of 926.22 g/mol, XLogP of 4.19, 14 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-[(1R)-5-[[(5R)-5-[[(2S)-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 175193520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).