2-N,6-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide

C64H82N10O8 — CID 44513774

About 2-N,6-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide

2-N,6-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide (PubChem CID 44513774) has the molecular formula C64H82N10O8 and a molecular weight of 1119.42 g/mol. Its IUPAC name is 2-N,6-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: 2-N,6-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide
• PubChem CID: 44513774
• Molecular Formula: C64H82N10O8
• Molecular Weight: 1119.42 g/mol
• Exact Mass: 1118.63
• IUPAC Name: 2-N,6-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc3cc(C(=O)N[C@H]4C[C@@H](C(=O)N[C@@H]5CCc6ccccc65)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C5CCCCC5)C4)ccc3c2)C[C@H]1C(=O)N[C@@H]1CCc2ccccc21)C1CCCCC1
• InChI: InChI=1S/C64H82N10O8/c1-37(65-3)57(75)71-55(41-17-7-5-8-18-41)63(81)73-35-47(33-53(73)61(79)69-51-29-27-39-15-11-13-21-49(39)51)67-59(77)45-25-23-44-32-46(26-24-43(44)31-45)60(78)68-48-34-54(62(80)70-52-30-28-40-16-12-14-22-50(40)52)74(36-48)64(82)56(42-19-9-6-10-20-42)72-58(76)38(2)66-4/h11-16,21-26,31-32,37-38,41-42,47-48,51-56,65-66H,5-10,17-20,27-30,33-36H2,1-4H3,(H,67,77)(H,68,78)(H,69,79)(H,70,80)(H,71,75)(H,72,76)/t37-,38-,47-,48-,51+,52+,53-,54-,55-,56-/m0/s1
• InChIKey: JYJZWYKQJCEMLC-JLLUHXONSA-N
• XLogP: 5.19
• TPSA: 239.28 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1119.42
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-N,6-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide?

The IUPAC name of 2-N,6-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide (CID 44513774) is 2-N,6-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide.

What is the SMILES notation for 2-N,6-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide?

The canonical SMILES for 2-N,6-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc3cc(C(=O)N[C@H]4C[C@@H](C(=O)N[C@@H]5CCc6ccccc65)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C5CCCCC5)C4)ccc3c2)C[C@H]1C(=O)N[C@@H]1CCc2ccccc21)C1CCCCC1.

What is the InChIKey of 2-N,6-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide?

The InChIKey is JYJZWYKQJCEMLC-JLLUHXONSA-N. The full InChI is InChI=1S/C64H82N10O8/c1-37(65-3)57(75)71-55(41-17-7-5-8-18-41)63(81)73-35-47(33-53(73)61(79)69-51-29-27-39-15-11-13-21-49(39)51)67-59(77)45-25-23-44-32-46(26-24-43(44)31-45)60(78)68-48-34-54(62(80)70-52-30-28-40-16-12-14-22-50(40)52)74(36-48)64(82)56(42-19-9-6-10-20-42)72-58(76)38(2)66-4/h11-16,21-26,31-32,37-38,41-42,47-48,51-56,65-66H,5-10,17-20,27-30,33-36H2,1-4H3,(H,67,77)(H,68,78)(H,69,79)(H,70,80)(H,71,75)(H,72,76)/t37-,38-,47-,48-,51+,52+,53-,54-,55-,56-/m0/s1.

What are the key properties of 2-N,6-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide?

2-N,6-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide has a molecular weight of 1119.42 g/mol, XLogP of 5.19, 18 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N,6-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide is sourced from PubChem (CID 44513774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).