(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[6-[(3S)-4-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]piperazine-1-carbonyl]pyridine-3-carbonyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperazine-2-carboxamide

C57H79N11O8 — CID 25144789

About (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[6-[(3S)-4-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]piperazine-1-carbonyl]pyridine-3-carbonyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperazine-2-carboxamide

(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[6-[(3S)-4-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]piperazine-1-carbonyl]pyridine-3-carbonyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperazine-2-carboxamide (PubChem CID 25144789) has the molecular formula C57H79N11O8 and a molecular weight of 1046.33 g/mol. Its IUPAC name is (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[6-[(3S)-4-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]piperazine-1-carbonyl]pyridine-3-carbonyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperazine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[6-[(3S)-4-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]piperazine-1-carbonyl]pyridine-3-carbonyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperazine-2-carboxamide
• PubChem CID: 25144789
• Molecular Formula: C57H79N11O8
• Molecular Weight: 1046.33 g/mol
• Exact Mass: 1045.61
• IUPAC Name: (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[6-[(3S)-4-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]piperazine-1-carbonyl]pyridine-3-carbonyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperazine-2-carboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCN(C(=O)c2ccc(C(=O)N3CCN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@H](C(=O)N[C@@H]4CCCc5ccccc54)C3)nc2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
• InChI: InChI=1S/C57H79N11O8/c1-34(58-9)48(69)63-46(56(3,4)5)54(75)67-29-27-65(32-44(67)50(71)61-41-23-15-19-36-17-11-13-21-39(36)41)52(73)38-25-26-43(60-31-38)53(74)66-28-30-68(55(76)47(57(6,7)8)64-49(70)35(2)59-10)45(33-66)51(72)62-42-24-16-20-37-18-12-14-22-40(37)42/h11-14,17-18,21-22,25-26,31,34-35,41-42,44-47,58-59H,15-16,19-20,23-24,27-30,32-33H2,1-10H3,(H,61,71)(H,62,72)(H,63,69)(H,64,70)/t34-,35-,41+,42+,44-,45-,46+,47+/m0/s1
• InChIKey: HUIMQWNPVGLGCA-MYYYAVSLSA-N
• XLogP: 3.05
• TPSA: 234.59 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1046.33
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[6-[(3S)-4-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]piperazine-1-carbonyl]pyridine-3-carbonyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperazine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[6-[(3S)-4-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]piperazine-1-carbonyl]pyridine-3-carbonyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperazine-2-carboxamide (CID 25144789) is (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[6-[(3S)-4-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]piperazine-1-carbonyl]pyridine-3-carbonyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperazine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[6-[(3S)-4-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]piperazine-1-carbonyl]pyridine-3-carbonyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperazine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[6-[(3S)-4-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]piperazine-1-carbonyl]pyridine-3-carbonyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperazine-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCN(C(=O)c2ccc(C(=O)N3CCN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@H](C(=O)N[C@@H]4CCCc5ccccc54)C3)nc2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C.

What is the InChIKey of (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[6-[(3S)-4-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]piperazine-1-carbonyl]pyridine-3-carbonyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperazine-2-carboxamide?

The InChIKey is HUIMQWNPVGLGCA-MYYYAVSLSA-N. The full InChI is InChI=1S/C57H79N11O8/c1-34(58-9)48(69)63-46(56(3,4)5)54(75)67-29-27-65(32-44(67)50(71)61-41-23-15-19-36-17-11-13-21-39(36)41)52(73)38-25-26-43(60-31-38)53(74)66-28-30-68(55(76)47(57(6,7)8)64-49(70)35(2)59-10)45(33-66)51(72)62-42-24-16-20-37-18-12-14-22-40(37)42/h11-14,17-18,21-22,25-26,31,34-35,41-42,44-47,58-59H,15-16,19-20,23-24,27-30,32-33H2,1-10H3,(H,61,71)(H,62,72)(H,63,69)(H,64,70)/t34-,35-,41+,42+,44-,45-,46+,47+/m0/s1.

What are the key properties of (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[6-[(3S)-4-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]piperazine-1-carbonyl]pyridine-3-carbonyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperazine-2-carboxamide?

(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[6-[(3S)-4-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]piperazine-1-carbonyl]pyridine-3-carbonyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperazine-2-carboxamide has a molecular weight of 1046.33 g/mol, XLogP of 3.05, 14 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[6-[(3S)-4-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]piperazine-1-carbonyl]pyridine-3-carbonyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperazine-2-carboxamide is sourced from PubChem (CID 25144789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).