(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]piperazin-1-yl]sulfonylnaphthalen-2-yl]sulfonyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperazine-2-carboxamide

C60H82N10O10S2 — CID 25143949

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]piperazin-1-yl]sulfonylnaphthalen-2-yl]sulfonyl-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]piperazin-1-yl]sulfonylnaphthalen-2-yl]sulfonyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperazine-2-carboxamide (PubChem CID 25143949) has the molecular formula C60H82N10O10S2 and a molecular weight of 1167.51 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]piperazin-1-yl]sulfonylnaphthalen-2-yl]sulfonyl-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]piperazin-1-yl]sulfonylnaphthalen-2-yl]sulfonyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperazine-2-carboxamide
• PubChem CID: 25143949
• Molecular Formula: C60H82N10O10S2
• Molecular Weight: 1167.51 g/mol
• Exact Mass: 1166.57
• 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]piperazin-1-yl]sulfonylnaphthalen-2-yl]sulfonyl-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(S(=O)(=O)c2ccc3cc(S(=O)(=O)N4CCN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@H](C(=O)N[C@@H]5CCCc6ccccc65)C4)ccc3c2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
• InChI: InChI=1S/C60H82N10O10S2/c1-37(61-9)53(71)65-51(59(3,4)5)57(75)69-31-29-67(35-49(69)55(73)63-47-23-15-19-39-17-11-13-21-45(39)47)81(77,78)43-27-25-42-34-44(28-26-41(42)33-43)82(79,80)68-30-32-70(58(76)52(60(6,7)8)66-54(72)38(2)62-10)50(36-68)56(74)64-48-24-16-20-40-18-12-14-22-46(40)48/h11-14,17-18,21-22,25-28,33-34,37-38,47-52,61-62H,15-16,19-20,23-24,29-32,35-36H2,1-10H3,(H,63,73)(H,64,74)(H,65,71)(H,66,72)/t37-,38-,47+,48+,49-,50-,51+,52+/m0/s1
• InChIKey: WZXTVIYRTYZXTJ-UCVZGJJPSA-N
• XLogP: 3.91
• TPSA: 255.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1167.51
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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]piperazin-1-yl]sulfonylnaphthalen-2-yl]sulfonyl-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]piperazin-1-yl]sulfonylnaphthalen-2-yl]sulfonyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperazine-2-carboxamide (CID 25143949) 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]piperazin-1-yl]sulfonylnaphthalen-2-yl]sulfonyl-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]piperazin-1-yl]sulfonylnaphthalen-2-yl]sulfonyl-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]piperazin-1-yl]sulfonylnaphthalen-2-yl]sulfonyl-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(S(=O)(=O)c2ccc3cc(S(=O)(=O)N4CCN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@H](C(=O)N[C@@H]5CCCc6ccccc65)C4)ccc3c2)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]piperazin-1-yl]sulfonylnaphthalen-2-yl]sulfonyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperazine-2-carboxamide?

The InChIKey is WZXTVIYRTYZXTJ-UCVZGJJPSA-N. The full InChI is InChI=1S/C60H82N10O10S2/c1-37(61-9)53(71)65-51(59(3,4)5)57(75)69-31-29-67(35-49(69)55(73)63-47-23-15-19-39-17-11-13-21-45(39)47)81(77,78)43-27-25-42-34-44(28-26-41(42)33-43)82(79,80)68-30-32-70(58(76)52(60(6,7)8)66-54(72)38(2)62-10)50(36-68)56(74)64-48-24-16-20-40-18-12-14-22-46(40)48/h11-14,17-18,21-22,25-28,33-34,37-38,47-52,61-62H,15-16,19-20,23-24,29-32,35-36H2,1-10H3,(H,63,73)(H,64,74)(H,65,71)(H,66,72)/t37-,38-,47+,48+,49-,50-,51+,52+/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]piperazin-1-yl]sulfonylnaphthalen-2-yl]sulfonyl-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]piperazin-1-yl]sulfonylnaphthalen-2-yl]sulfonyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperazine-2-carboxamide has a molecular weight of 1167.51 g/mol, XLogP of 3.91, 16 rotatable bonds, 6 hydrogen bond donors, and 12 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]piperazin-1-yl]sulfonylnaphthalen-2-yl]sulfonyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperazine-2-carboxamide is sourced from PubChem (CID 25143949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).