(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[2-[4-[4-[2-[(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]-2-oxoethyl]phenyl]phenyl]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperazine-2-carboxamide

C66H88N10O8 — CID 59440309

About (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[2-[4-[4-[2-[(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]-2-oxoethyl]phenyl]phenyl]acetyl]-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-[2-[4-[4-[2-[(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]-2-oxoethyl]phenyl]phenyl]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperazine-2-carboxamide (PubChem CID 59440309) has the molecular formula C66H88N10O8 and a molecular weight of 1149.49 g/mol. Its IUPAC name is (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[2-[4-[4-[2-[(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]-2-oxoethyl]phenyl]phenyl]acetyl]-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-[2-[4-[4-[2-[(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]-2-oxoethyl]phenyl]phenyl]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperazine-2-carboxamide
• PubChem CID: 59440309
• Molecular Formula: C66H88N10O8
• Molecular Weight: 1149.49 g/mol
• Exact Mass: 1148.68
• IUPAC Name: (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[2-[4-[4-[2-[(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]-2-oxoethyl]phenyl]phenyl]acetyl]-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)Cc2ccc(-c3ccc(CC(=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)cc3)cc2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
• InChI: InChI=1S/C66H88N10O8/c1-41(67-9)59(79)71-57(65(3,4)5)63(83)75-35-33-73(39-53(75)61(81)69-51-23-15-19-47-17-11-13-21-49(47)51)55(77)37-43-25-29-45(30-26-43)46-31-27-44(28-32-46)38-56(78)74-34-36-76(64(84)58(66(6,7)8)72-60(80)42(2)68-10)54(40-74)62(82)70-52-24-16-20-48-18-12-14-22-50(48)52/h11-14,17-18,21-22,25-32,41-42,51-54,57-58,67-68H,15-16,19-20,23-24,33-40H2,1-10H3,(H,69,81)(H,70,82)(H,71,79)(H,72,80)/t41-,42-,51+,52+,53-,54-,57+,58+/m0/s1
• InChIKey: JQZUEOCQSJOPLI-ZCBMRMLPSA-N
• XLogP: 5.18
• TPSA: 221.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1149.49
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[2-[4-[4-[2-[(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]-2-oxoethyl]phenyl]phenyl]acetyl]-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-[2-[4-[4-[2-[(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]-2-oxoethyl]phenyl]phenyl]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperazine-2-carboxamide (CID 59440309) is (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[2-[4-[4-[2-[(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]-2-oxoethyl]phenyl]phenyl]acetyl]-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-[2-[4-[4-[2-[(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]-2-oxoethyl]phenyl]phenyl]acetyl]-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-[2-[4-[4-[2-[(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]-2-oxoethyl]phenyl]phenyl]acetyl]-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)Cc2ccc(-c3ccc(CC(=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)cc3)cc2)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-[2-[4-[4-[2-[(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]-2-oxoethyl]phenyl]phenyl]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperazine-2-carboxamide?

The InChIKey is JQZUEOCQSJOPLI-ZCBMRMLPSA-N. The full InChI is InChI=1S/C66H88N10O8/c1-41(67-9)59(79)71-57(65(3,4)5)63(83)75-35-33-73(39-53(75)61(81)69-51-23-15-19-47-17-11-13-21-49(47)51)55(77)37-43-25-29-45(30-26-43)46-31-27-44(28-32-46)38-56(78)74-34-36-76(64(84)58(66(6,7)8)72-60(80)42(2)68-10)54(40-74)62(82)70-52-24-16-20-48-18-12-14-22-50(48)52/h11-14,17-18,21-22,25-32,41-42,51-54,57-58,67-68H,15-16,19-20,23-24,33-40H2,1-10H3,(H,69,81)(H,70,82)(H,71,79)(H,72,80)/t41-,42-,51+,52+,53-,54-,57+,58+/m0/s1.

What are the key properties of (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[2-[4-[4-[2-[(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]-2-oxoethyl]phenyl]phenyl]acetyl]-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-[2-[4-[4-[2-[(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]-2-oxoethyl]phenyl]phenyl]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperazine-2-carboxamide has a molecular weight of 1149.49 g/mol, XLogP of 5.18, 17 rotatable bonds, 6 hydrogen bond donors, and 10 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-[2-[4-[4-[2-[(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]-2-oxoethyl]phenyl]phenyl]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperazine-2-carboxamide is sourced from PubChem (CID 59440309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).