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

C64H84N10O9 — CID 59440295

About (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[4-[4-[(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]phenoxy]benzoyl]-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-[4-[4-[(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]phenoxy]benzoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperazine-2-carboxamide (PubChem CID 59440295) has the molecular formula C64H84N10O9 and a molecular weight of 1137.44 g/mol. Its IUPAC name is (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[4-[4-[(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]phenoxy]benzoyl]-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-[4-[4-[(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]phenoxy]benzoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperazine-2-carboxamide
• PubChem CID: 59440295
• Molecular Formula: C64H84N10O9
• Molecular Weight: 1137.44 g/mol
• Exact Mass: 1136.64
• IUPAC Name: (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[4-[4-[(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]phenoxy]benzoyl]-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(Oc3ccc(C(=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/C64H84N10O9/c1-39(65-9)55(75)69-53(63(3,4)5)61(81)73-35-33-71(37-51(73)57(77)67-49-23-15-19-41-17-11-13-21-47(41)49)59(79)43-25-29-45(30-26-43)83-46-31-27-44(28-32-46)60(80)72-34-36-74(62(82)54(64(6,7)8)70-56(76)40(2)66-10)52(38-72)58(78)68-50-24-16-20-42-18-12-14-22-48(42)50/h11-14,17-18,21-22,25-32,39-40,49-54,65-66H,15-16,19-20,23-24,33-38H2,1-10H3,(H,67,77)(H,68,78)(H,69,75)(H,70,76)/t39-,40-,49+,50+,51-,52-,53+,54+/m0/s1
• InChIKey: LWWRSKHMJSDHRW-DJXFMPKLSA-N
• XLogP: 5.45
• TPSA: 230.93 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1137.44
LogP ≤ 5	5.45
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-[4-[4-[(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]phenoxy]benzoyl]-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-[4-[4-[(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]phenoxy]benzoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperazine-2-carboxamide (CID 59440295) is (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[4-[4-[(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]phenoxy]benzoyl]-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-[4-[4-[(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]phenoxy]benzoyl]-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-[4-[4-[(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]phenoxy]benzoyl]-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(Oc3ccc(C(=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-[4-[4-[(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]phenoxy]benzoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperazine-2-carboxamide?

The InChIKey is LWWRSKHMJSDHRW-DJXFMPKLSA-N. The full InChI is InChI=1S/C64H84N10O9/c1-39(65-9)55(75)69-53(63(3,4)5)61(81)73-35-33-71(37-51(73)57(77)67-49-23-15-19-41-17-11-13-21-47(41)49)59(79)43-25-29-45(30-26-43)83-46-31-27-44(28-32-46)60(80)72-34-36-74(62(82)54(64(6,7)8)70-56(76)40(2)66-10)52(38-72)58(78)68-50-24-16-20-42-18-12-14-22-48(42)50/h11-14,17-18,21-22,25-32,39-40,49-54,65-66H,15-16,19-20,23-24,33-38H2,1-10H3,(H,67,77)(H,68,78)(H,69,75)(H,70,76)/t39-,40-,49+,50+,51-,52-,53+,54+/m0/s1.

What are the key properties of (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[4-[4-[(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]phenoxy]benzoyl]-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-[4-[4-[(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]phenoxy]benzoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperazine-2-carboxamide has a molecular weight of 1137.44 g/mol, XLogP of 5.45, 16 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-[4-[4-[(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]phenoxy]benzoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperazine-2-carboxamide is sourced from PubChem (CID 59440295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).