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

C60H80N10O12S2 — CID 88942504

About 1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(4R)-1,1-dioxo-3,4-dihydro-2H-thiochromen-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-[[(4R)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide (PubChem CID 88942504) has the molecular formula C60H80N10O12S2 and a molecular weight of 1197.49 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-[[(4R)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide.

Molecular Properties

• Compound Name: 1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(4R)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
• PubChem CID: 88942504
• Molecular Formula: C60H80N10O12S2
• Molecular Weight: 1197.49 g/mol
• Exact Mass: 1196.54
• IUPAC Name: 1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(4R)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
• SMILES: 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]4CCS(=O)(=O)c5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCCCC4)C3)cc2)C[C@H]1C(=O)N[C@@H]1CCS(=O)(=O)c2ccccc21)C1CCCCC1
• InChI: InChI=1S/C60H80N10O12S2/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)65-45-27-29-83(79,80)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)66-46-28-30-84(81,82)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
• InChIKey: QRPRZGRKEVICLE-GWRCYIPWSA-N
• XLogP: 2.50
• TPSA: 307.56 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1197.49
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

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-[[(4R)-1,1-dioxo-3,4-dihydro-2H-thiochromen-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-[[(4R)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide (CID 88942504) is 1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(4R)-1,1-dioxo-3,4-dihydro-2H-thiochromen-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-[[(4R)-1,1-dioxo-3,4-dihydro-2H-thiochromen-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-[[(4R)-1,1-dioxo-3,4-dihydro-2H-thiochromen-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]4CCS(=O)(=O)c5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCCCC4)C3)cc2)C[C@H]1C(=O)N[C@@H]1CCS(=O)(=O)c2ccccc21)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-[[(4R)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?

The InChIKey is QRPRZGRKEVICLE-GWRCYIPWSA-N. The full InChI is InChI=1S/C60H80N10O12S2/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)65-45-27-29-83(79,80)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)66-46-28-30-84(81,82)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-[[(4R)-1,1-dioxo-3,4-dihydro-2H-thiochromen-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-[[(4R)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide has a molecular weight of 1197.49 g/mol, XLogP of 2.50, 18 rotatable bonds, 8 hydrogen bond donors, and 14 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-[[(4R)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 88942504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).