(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-[(6-methylfuro[3,2-c]pyridin-2-yl)methyl]piperazine-2-carboxamide

C39H49N5O5 — CID 5482004

IUPAC(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-[(6-methylfuro[3,2-c]pyridin-2-yl)methyl]piperazine-2-carboxamide
SMILESCc1cc2oc(CN3CCN(C[C@@H](O)C[C@@H](Cc4ccccc4)C(=O)N[C@H]4c5ccccc5C[C@H]4O)[C@H](C(=O)NC(C)(C)C)C3)cc2cn1
InChIInChI=1S/C39H49N5O5/c1-25-16-35-29(21-40-25)19-31(49-35)23-43-14-15-44(33(24-43)38(48)42-39(2,3)4)22-30(45)18-28(17-26-10-6-5-7-11-26)37(47)41-36-32-13-9-8-12-27(32)20-34(36)46/h5-13,16,19,21,28,30,33-34,36,45-46H,14-15,17-18,20,22-24H2,1-4H3,(H,41,47)(H,42,48)/t28-,30+,33+,34-,36+/m1/s1
InChIKeyAACGEOQWBRCPAI-GZQRKPJDSA-N
MW667.85 g/mol
LogP3.92
Rot. Bonds11

About (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-[(6-methylfuro[3,2-c]pyridin-2-yl)methyl]piperazine-2-carboxamide

(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-[(6-methylfuro[3,2-c]pyridin-2-yl)methyl]piperazine-2-carboxamide (PubChem CID 5482004) has the molecular formula C39H49N5O5 and a molecular weight of 667.85 g/mol. Its IUPAC name is (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-[(6-methylfuro[3,2-c]pyridin-2-yl)methyl]piperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-[(6-methylfuro[3,2-c]pyridin-2-yl)methyl]piperazine-2-carboxamide
PubChem CID5482004
Molecular FormulaC39H49N5O5
Molecular Weight667.85 g/mol
Exact Mass667.37
IUPAC Name(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-[(6-methylfuro[3,2-c]pyridin-2-yl)methyl]piperazine-2-carboxamide
SMILESCc1cc2oc(CN3CCN(C[C@@H](O)C[C@@H](Cc4ccccc4)C(=O)N[C@H]4c5ccccc5C[C@H]4O)[C@H](C(=O)NC(C)(C)C)C3)cc2cn1
InChIInChI=1S/C39H49N5O5/c1-25-16-35-29(21-40-25)19-31(49-35)23-43-14-15-44(33(24-43)38(48)42-39(2,3)4)22-30(45)18-28(17-26-10-6-5-7-11-26)37(47)41-36-32-13-9-8-12-27(32)20-34(36)46/h5-13,16,19,21,28,30,33-34,36,45-46H,14-15,17-18,20,22-24H2,1-4H3,(H,41,47)(H,42,48)/t28-,30+,33+,34-,36+/m1/s1
InChIKeyAACGEOQWBRCPAI-GZQRKPJDSA-N
XLogP3.92
TPSA131.17 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.85
LogP ≤ 53.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-[(6-methylfuro[3,2-c]pyridin-2-yl)methyl]piperazine-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

L-754394
CID 5481990
5-((2S)-4-(1-furano(4,5-c)pyridin-2-yl-isopropyl)-2-(N-(2,2,2-trifluoroethyl)carbamoyl)piperazinyl)(4S,2R)-N-((3S,4S)-3-hydroxychroman-4-yl)-4-hydroxy-2-benzylpentanamide
CID 493830
(2S)-4-(1-benzofuran-2-ylmethyl)-1-[(2S,4R)-2-hydroxy-4-{[(3S,4S)-3-hydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]carbamoyl}-4-(pyridin-3-ylmethyl)butyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
CID 10233723
(2S)-4-(1-benzofuran-2-ylmethyl)-1-[(2S,4R)-2-hydroxy-4-{[(3S,4S)-3-hydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]carbamoyl}-4-(pyridin-4-ylmethyl)butyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
CID 10233724
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(3S,4S)-3-hydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]carbamoyl}butyl]-4-{[5-(pyridin-3-yl)furan-2-yl]methyl}-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
CID 10283706
5-((2S)-4-(1-furano(4,5-c)pyridin-2-yl-isopropyl)-2-(N-(2,2,3,3,3-pentafluoropropyl)carbamoyl)piperazinyl)(4S,2R)-N-((3S,4S)-3-hydroxychroman-4-yl)-4-hydroxy-2-benzylpentanamide
CID 493831
{2-[4-(2-Diisopropylamino-ethoxy)-phenyl]-3-phenyl-furo[2,3-b]pyridin-4-yl}-(2-piperazin-1-yl-ethyl)-amine
CID 11663885
(2R,4S)-5-[(3S,5R)-3,5-dibenzyl-2-oxo-pyrrolidin-1-yl]-4-hydroxy-N-[(1S,2R)-2-hydroxyindan-1-yl]-2-[[4-(2-pyridylmethoxy)phenyl]methyl]pentanamide
CID 5743207
5-((2S)-2-(N-(tert-Butyl)carbamoyl)-4-(1-furano(4,5-c)pyridin-2-yl-isopropyl)piperazinyl)(4S,2R)-N-((3S,4S)-3-hydroxychroman-4-yl)-4-hydroxy-2-benzylpentanamide
CID 493820
5-((2S)-2-(N-ethylcarbamoyl)-4-(1-furano(4,5-c)pyridin-2-yl-isopropyl)piperazinyl)(4S,2R)-N-((3S,4S)-3-hydroxychroman-4-yl)-4-hydroxy-2-benzylpentanamide
CID 493822
5-((2S)-4-(1-furano(4,5-c)pyridin-2-yl-isopropyl)-2-(N-(2-methylpropyl)carbamoyl)piperazinyl)(4S,2R)-N-((3S,4S)-3-hydroxychroman-4-yl)-4-hydroxy-2-benzylpentanamide
CID 493823
5-((2S)-2-(N-cyclopropylcarbamoyl)-4-(1-furano(4,5-c)pyridin-2-yl-isopropyl)piperazinyl)(4S,2R)-N-((3S,4S)-3-hydroxychroman-4-yl)-4-hydroxy-2-benzylpentanamide
CID 493824

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-[(6-methylfuro[3,2-c]pyridin-2-yl)methyl]piperazine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-[(6-methylfuro[3,2-c]pyridin-2-yl)methyl]piperazine-2-carboxamide (CID 5482004) is (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-[(6-methylfuro[3,2-c]pyridin-2-yl)methyl]piperazine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-[(6-methylfuro[3,2-c]pyridin-2-yl)methyl]piperazine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-[(6-methylfuro[3,2-c]pyridin-2-yl)methyl]piperazine-2-carboxamide is Cc1cc2oc(CN3CCN(C[C@@H](O)C[C@@H](Cc4ccccc4)C(=O)N[C@H]4c5ccccc5C[C@H]4O)[C@H](C(=O)NC(C)(C)C)C3)cc2cn1.
What is the InChIKey of (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-[(6-methylfuro[3,2-c]pyridin-2-yl)methyl]piperazine-2-carboxamide?
The InChIKey is AACGEOQWBRCPAI-GZQRKPJDSA-N. The full InChI is InChI=1S/C39H49N5O5/c1-25-16-35-29(21-40-25)19-31(49-35)23-43-14-15-44(33(24-43)38(48)42-39(2,3)4)22-30(45)18-28(17-26-10-6-5-7-11-26)37(47)41-36-32-13-9-8-12-27(32)20-34(36)46/h5-13,16,19,21,28,30,33-34,36,45-46H,14-15,17-18,20,22-24H2,1-4H3,(H,41,47)(H,42,48)/t28-,30+,33+,34-,36+/m1/s1.
What are the key properties of (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-[(6-methylfuro[3,2-c]pyridin-2-yl)methyl]piperazine-2-carboxamide?
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-[(6-methylfuro[3,2-c]pyridin-2-yl)methyl]piperazine-2-carboxamide has a molecular weight of 667.85 g/mol, XLogP of 3.92, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-[(6-methylfuro[3,2-c]pyridin-2-yl)methyl]piperazine-2-carboxamide is sourced from PubChem (CID 5482004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).