2,3-bis[(5S)-6-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxohexyl]benzene-1,4-dicarboxamide

C60H70F2N10O8 — CID 87384075

IUPAC2,3-bis[(5S)-6-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxohexyl]benzene-1,4-dicarboxamide
SMILESCN[C@@H](C)C(=O)N[C@@H](CCCCc1c(C(N)=O)ccc(C(N)=O)c1CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1c1cncc(C(=O)c2ccc(F)cc2)c1)C(=O)N1CCC[C@H]1c1cncc(C(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C60H70F2N10O8/c1-35(65-3)57(77)69-49(59(79)71-27-9-15-51(71)39-29-41(33-67-31-39)53(73)37-17-21-43(61)22-18-37)13-7-5-11-45-46(48(56(64)76)26-25-47(45)55(63)75)12-6-8-14-50(70-58(78)36(2)66-4)60(80)72-28-10-16-52(72)40-30-42(34-68-32-40)54(74)38-19-23-44(62)24-20-38/h17-26,29-36,49-52,65-66H,5-16,27-28H2,1-4H3,(H2,63,75)(H2,64,76)(H,69,77)(H,70,78)/t35-,36-,49-,50-,51-,52-/m0/s1
InChIKeyUYVWAUNLWOMRFA-JONIBFGMSA-N
MW1097.28 g/mol
LogP5.75
Rot. Bonds26

About 2,3-bis[(5S)-6-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxohexyl]benzene-1,4-dicarboxamide

2,3-bis[(5S)-6-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxohexyl]benzene-1,4-dicarboxamide (PubChem CID 87384075) has the molecular formula C60H70F2N10O8 and a molecular weight of 1097.28 g/mol. Its IUPAC name is 2,3-bis[(5S)-6-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxohexyl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name2,3-bis[(5S)-6-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxohexyl]benzene-1,4-dicarboxamide
PubChem CID87384075
Molecular FormulaC60H70F2N10O8
Molecular Weight1097.28 g/mol
Exact Mass1096.53
IUPAC Name2,3-bis[(5S)-6-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxohexyl]benzene-1,4-dicarboxamide
SMILESCN[C@@H](C)C(=O)N[C@@H](CCCCc1c(C(N)=O)ccc(C(N)=O)c1CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1c1cncc(C(=O)c2ccc(F)cc2)c1)C(=O)N1CCC[C@H]1c1cncc(C(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C60H70F2N10O8/c1-35(65-3)57(77)69-49(59(79)71-27-9-15-51(71)39-29-41(33-67-31-39)53(73)37-17-21-43(61)22-18-37)13-7-5-11-45-46(48(56(64)76)26-25-47(45)55(63)75)12-6-8-14-50(70-58(78)36(2)66-4)60(80)72-28-10-16-52(72)40-30-42(34-68-32-40)54(74)38-19-23-44(62)24-20-38/h17-26,29-36,49-52,65-66H,5-16,27-28H2,1-4H3,(H2,63,75)(H2,64,76)(H,69,77)(H,70,78)/t35-,36-,49-,50-,51-,52-/m0/s1
InChIKeyUYVWAUNLWOMRFA-JONIBFGMSA-N
XLogP5.75
TPSA268.98 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001097.28
LogP ≤ 55.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis[(5S)-6-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxohexyl]benzene-1,4-dicarboxamide?
The IUPAC name of 2,3-bis[(5S)-6-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxohexyl]benzene-1,4-dicarboxamide (CID 87384075) is 2,3-bis[(5S)-6-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxohexyl]benzene-1,4-dicarboxamide.
What is the SMILES notation for 2,3-bis[(5S)-6-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxohexyl]benzene-1,4-dicarboxamide?
The canonical SMILES for 2,3-bis[(5S)-6-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxohexyl]benzene-1,4-dicarboxamide is CN[C@@H](C)C(=O)N[C@@H](CCCCc1c(C(N)=O)ccc(C(N)=O)c1CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1c1cncc(C(=O)c2ccc(F)cc2)c1)C(=O)N1CCC[C@H]1c1cncc(C(=O)c2ccc(F)cc2)c1.
What is the InChIKey of 2,3-bis[(5S)-6-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxohexyl]benzene-1,4-dicarboxamide?
The InChIKey is UYVWAUNLWOMRFA-JONIBFGMSA-N. The full InChI is InChI=1S/C60H70F2N10O8/c1-35(65-3)57(77)69-49(59(79)71-27-9-15-51(71)39-29-41(33-67-31-39)53(73)37-17-21-43(61)22-18-37)13-7-5-11-45-46(48(56(64)76)26-25-47(45)55(63)75)12-6-8-14-50(70-58(78)36(2)66-4)60(80)72-28-10-16-52(72)40-30-42(34-68-32-40)54(74)38-19-23-44(62)24-20-38/h17-26,29-36,49-52,65-66H,5-16,27-28H2,1-4H3,(H2,63,75)(H2,64,76)(H,69,77)(H,70,78)/t35-,36-,49-,50-,51-,52-/m0/s1.
What are the key properties of 2,3-bis[(5S)-6-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxohexyl]benzene-1,4-dicarboxamide?
2,3-bis[(5S)-6-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxohexyl]benzene-1,4-dicarboxamide has a molecular weight of 1097.28 g/mol, XLogP of 5.75, 26 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[(5S)-6-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxohexyl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 87384075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).