(2S)-N-tert-butyl-1-[(2S,4R)-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-4-(thieno[2,3-b]thiophen-5-ylmethyl)piperazine-2-carboxamide

C36H45N5O4S2 — CID 5481051

IUPAC(2S)-N-tert-butyl-1-[(2S,4R)-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-4-(thieno[2,3-b]thiophen-5-ylmethyl)piperazine-2-carboxamide
SMILESCC(C)(C)NC(=O)[C@@H]1CN(Cc2cc3ccsc3s2)CCN1C[C@@H](O)C[C@@H](Cc1cccnc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIInChI=1S/C36H45N5O4S2/c1-36(2,3)39-34(45)30-22-40(21-28-17-25-10-14-46-35(25)47-28)12-13-41(30)20-27(42)16-26(15-23-7-6-11-37-19-23)33(44)38-32-29-9-5-4-8-24(29)18-31(32)43/h4-11,14,17,19,26-27,30-32,42-43H,12-13,15-16,18,20-22H2,1-3H3,(H,38,44)(H,39,45)/t26-,27+,30+,31-,32+/m1/s1
InChIKeyHVWSACNCBBMPIU-HNPDWQJRSA-N
MW675.92 g/mol
LogP4.14
Rot. Bonds11

About (2S)-N-tert-butyl-1-[(2S,4R)-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-4-(thieno[2,3-b]thiophen-5-ylmethyl)piperazine-2-carboxamide

(2S)-N-tert-butyl-1-[(2S,4R)-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-4-(thieno[2,3-b]thiophen-5-ylmethyl)piperazine-2-carboxamide (PubChem CID 5481051) has the molecular formula C36H45N5O4S2 and a molecular weight of 675.92 g/mol. Its IUPAC name is (2S)-N-tert-butyl-1-[(2S,4R)-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-4-(thieno[2,3-b]thiophen-5-ylmethyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-tert-butyl-1-[(2S,4R)-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-4-(thieno[2,3-b]thiophen-5-ylmethyl)piperazine-2-carboxamide
PubChem CID5481051
Molecular FormulaC36H45N5O4S2
Molecular Weight675.92 g/mol
Exact Mass675.29
IUPAC Name(2S)-N-tert-butyl-1-[(2S,4R)-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-4-(thieno[2,3-b]thiophen-5-ylmethyl)piperazine-2-carboxamide
SMILESCC(C)(C)NC(=O)[C@@H]1CN(Cc2cc3ccsc3s2)CCN1C[C@@H](O)C[C@@H](Cc1cccnc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIInChI=1S/C36H45N5O4S2/c1-36(2,3)39-34(45)30-22-40(21-28-17-25-10-14-46-35(25)47-28)12-13-41(30)20-27(42)16-26(15-23-7-6-11-37-19-23)33(44)38-32-29-9-5-4-8-24(29)18-31(32)43/h4-11,14,17,19,26-27,30-32,42-43H,12-13,15-16,18,20-22H2,1-3H3,(H,38,44)(H,39,45)/t26-,27+,30+,31-,32+/m1/s1
InChIKeyHVWSACNCBBMPIU-HNPDWQJRSA-N
XLogP4.14
TPSA118.03 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.92
LogP ≤ 54.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2S)-N-tert-butyl-1-[(2S,4R)-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-4-(thieno[2,3-b]thiophen-5-ylmethyl)piperazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-tert-butyl-1-[(2S,4R)-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-4-(thieno[2,3-b]thiophen-5-ylmethyl)piperazine-2-carboxamide?
The IUPAC name of (2S)-N-tert-butyl-1-[(2S,4R)-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-4-(thieno[2,3-b]thiophen-5-ylmethyl)piperazine-2-carboxamide (CID 5481051) is (2S)-N-tert-butyl-1-[(2S,4R)-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-4-(thieno[2,3-b]thiophen-5-ylmethyl)piperazine-2-carboxamide.
What is the SMILES notation for (2S)-N-tert-butyl-1-[(2S,4R)-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-4-(thieno[2,3-b]thiophen-5-ylmethyl)piperazine-2-carboxamide?
The canonical SMILES for (2S)-N-tert-butyl-1-[(2S,4R)-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-4-(thieno[2,3-b]thiophen-5-ylmethyl)piperazine-2-carboxamide is CC(C)(C)NC(=O)[C@@H]1CN(Cc2cc3ccsc3s2)CCN1C[C@@H](O)C[C@@H](Cc1cccnc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.
What is the InChIKey of (2S)-N-tert-butyl-1-[(2S,4R)-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-4-(thieno[2,3-b]thiophen-5-ylmethyl)piperazine-2-carboxamide?
The InChIKey is HVWSACNCBBMPIU-HNPDWQJRSA-N. The full InChI is InChI=1S/C36H45N5O4S2/c1-36(2,3)39-34(45)30-22-40(21-28-17-25-10-14-46-35(25)47-28)12-13-41(30)20-27(42)16-26(15-23-7-6-11-37-19-23)33(44)38-32-29-9-5-4-8-24(29)18-31(32)43/h4-11,14,17,19,26-27,30-32,42-43H,12-13,15-16,18,20-22H2,1-3H3,(H,38,44)(H,39,45)/t26-,27+,30+,31-,32+/m1/s1.
What are the key properties of (2S)-N-tert-butyl-1-[(2S,4R)-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-4-(thieno[2,3-b]thiophen-5-ylmethyl)piperazine-2-carboxamide?
(2S)-N-tert-butyl-1-[(2S,4R)-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-4-(thieno[2,3-b]thiophen-5-ylmethyl)piperazine-2-carboxamide has a molecular weight of 675.92 g/mol, XLogP of 4.14, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-tert-butyl-1-[(2S,4R)-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-4-(thieno[2,3-b]thiophen-5-ylmethyl)piperazine-2-carboxamide is sourced from PubChem (CID 5481051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).