1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(4S)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide

C60H80N10O10 — CID 88942501

IUPAC1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(4S)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(C(=O)N[C@H]3C[C@@H](C(=O)N[C@H]4CCOc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCCCC4)C3)cc2)C[C@H]1C(=O)N[C@H]1CCOc2ccccc21)C1CCCCC1
InChIInChI=1S/C60H80N10O10/c1-35(61-3)53(71)67-51(37-15-7-5-8-16-37)59(77)69-33-41(31-47(69)57(75)65-45-27-29-79-49-21-13-11-19-43(45)49)63-55(73)39-23-25-40(26-24-39)56(74)64-42-32-48(58(76)66-46-28-30-80-50-22-14-12-20-44(46)50)70(34-42)60(78)52(38-17-9-6-10-18-38)68-54(72)36(2)62-4/h11-14,19-26,35-38,41-42,45-48,51-52,61-62H,5-10,15-18,27-34H2,1-4H3,(H,63,73)(H,64,74)(H,65,75)(H,66,76)(H,67,71)(H,68,72)/t35-,36-,41-,42-,45-,46-,47-,48-,51-,52-/m0/s1
InChIKeyYIDMKUFEMMTLSZ-STANOOMASA-N
MW1101.36 g/mol
LogP3.71
Rot. Bonds18

About 1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(4S)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide

1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(4S)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide (PubChem CID 88942501) has the molecular formula C60H80N10O10 and a molecular weight of 1101.36 g/mol. Its IUPAC name is 1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(4S)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(4S)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
PubChem CID88942501
Molecular FormulaC60H80N10O10
Molecular Weight1101.36 g/mol
Exact Mass1100.61
IUPAC Name1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(4S)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(C(=O)N[C@H]3C[C@@H](C(=O)N[C@H]4CCOc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCCCC4)C3)cc2)C[C@H]1C(=O)N[C@H]1CCOc2ccccc21)C1CCCCC1
InChIInChI=1S/C60H80N10O10/c1-35(61-3)53(71)67-51(37-15-7-5-8-16-37)59(77)69-33-41(31-47(69)57(75)65-45-27-29-79-49-21-13-11-19-43(45)49)63-55(73)39-23-25-40(26-24-39)56(74)64-42-32-48(58(76)66-46-28-30-80-50-22-14-12-20-44(46)50)70(34-42)60(78)52(38-17-9-6-10-18-38)68-54(72)36(2)62-4/h11-14,19-26,35-38,41-42,45-48,51-52,61-62H,5-10,15-18,27-34H2,1-4H3,(H,63,73)(H,64,74)(H,65,75)(H,66,76)(H,67,71)(H,68,72)/t35-,36-,41-,42-,45-,46-,47-,48-,51-,52-/m0/s1
InChIKeyYIDMKUFEMMTLSZ-STANOOMASA-N
XLogP3.71
TPSA257.74 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001101.36
LogP ≤ 53.71
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze 1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(4S)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(4S)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
The IUPAC name of 1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(4S)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide (CID 88942501) is 1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(4S)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide.
What is the SMILES notation for 1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(4S)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
The canonical SMILES for 1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(4S)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(C(=O)N[C@H]3C[C@@H](C(=O)N[C@H]4CCOc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCCCC4)C3)cc2)C[C@H]1C(=O)N[C@H]1CCOc2ccccc21)C1CCCCC1.
What is the InChIKey of 1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(4S)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
The InChIKey is YIDMKUFEMMTLSZ-STANOOMASA-N. The full InChI is InChI=1S/C60H80N10O10/c1-35(61-3)53(71)67-51(37-15-7-5-8-16-37)59(77)69-33-41(31-47(69)57(75)65-45-27-29-79-49-21-13-11-19-43(45)49)63-55(73)39-23-25-40(26-24-39)56(74)64-42-32-48(58(76)66-46-28-30-80-50-22-14-12-20-44(46)50)70(34-42)60(78)52(38-17-9-6-10-18-38)68-54(72)36(2)62-4/h11-14,19-26,35-38,41-42,45-48,51-52,61-62H,5-10,15-18,27-34H2,1-4H3,(H,63,73)(H,64,74)(H,65,75)(H,66,76)(H,67,71)(H,68,72)/t35-,36-,41-,42-,45-,46-,47-,48-,51-,52-/m0/s1.
What are the key properties of 1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(4S)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(4S)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide has a molecular weight of 1101.36 g/mol, XLogP of 3.71, 18 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(4S)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 88942501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).