(2R,3S)-2-[2-[2-[4-[[5-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]-2-pyridinyl]-methylamino]piperidin-1-yl]-2-oxoethyl]sulfanylacetyl]oxy-3-[(2-methylpropan-2-yl)oxyamino]-3-phenylpropanoic acid

C42H56N8O9S — CID 136948597

IUPAC(2R,3S)-2-[2-[2-[4-[[5-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]-2-pyridinyl]-methylamino]piperidin-1-yl]-2-oxoethyl]sulfanylacetyl]oxy-3-[(2-methylpropan-2-yl)oxyamino]-3-phenylpropanoic acid
SMILES[H]/N=C(\C(=O)NCC)N(/C(=N/[H])c1cc(C(C)C)c(O)cc1O)c1ccc(N(C)C2CCN(C(=O)CSCC(=O)O[C@@H](C(=O)O)[C@@H](NOC(C)(C)C)c3ccccc3)CC2)nc1
InChIInChI=1S/C42H56N8O9S/c1-8-45-40(55)39(44)50(38(43)30-20-29(25(2)3)31(51)21-32(30)52)28-14-15-33(46-22-28)48(7)27-16-18-49(19-17-27)34(53)23-60-24-35(54)58-37(41(56)57)36(47-59-42(4,5)6)26-12-10-9-11-13-26/h9-15,20-22,25,27,36-37,43-44,47,51-52H,8,16-19,23-24H2,1-7H3,(H,45,55)(H,56,57)/b43-38+,44-39+/t36-,37+/m0/s1
InChIKeyACPPUCRWNOKTFH-KUVXTKNTSA-N
MW849.02 g/mol
LogP4.78
Rot. Bonds16

About (2R,3S)-2-[2-[2-[4-[[5-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]-2-pyridinyl]-methylamino]piperidin-1-yl]-2-oxoethyl]sulfanylacetyl]oxy-3-[(2-methylpropan-2-yl)oxyamino]-3-phenylpropanoic acid

(2R,3S)-2-[2-[2-[4-[[5-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]-2-pyridinyl]-methylamino]piperidin-1-yl]-2-oxoethyl]sulfanylacetyl]oxy-3-[(2-methylpropan-2-yl)oxyamino]-3-phenylpropanoic acid (PubChem CID 136948597) has the molecular formula C42H56N8O9S and a molecular weight of 849.02 g/mol. Its IUPAC name is (2R,3S)-2-[2-[2-[4-[[5-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]-2-pyridinyl]-methylamino]piperidin-1-yl]-2-oxoethyl]sulfanylacetyl]oxy-3-[(2-methylpropan-2-yl)oxyamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R,3S)-2-[2-[2-[4-[[5-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]-2-pyridinyl]-methylamino]piperidin-1-yl]-2-oxoethyl]sulfanylacetyl]oxy-3-[(2-methylpropan-2-yl)oxyamino]-3-phenylpropanoic acid
PubChem CID136948597
Molecular FormulaC42H56N8O9S
Molecular Weight849.02 g/mol
Exact Mass848.39
IUPAC Name(2R,3S)-2-[2-[2-[4-[[5-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]-2-pyridinyl]-methylamino]piperidin-1-yl]-2-oxoethyl]sulfanylacetyl]oxy-3-[(2-methylpropan-2-yl)oxyamino]-3-phenylpropanoic acid
SMILES[H]/N=C(\C(=O)NCC)N(/C(=N/[H])c1cc(C(C)C)c(O)cc1O)c1ccc(N(C)C2CCN(C(=O)CSCC(=O)O[C@@H](C(=O)O)[C@@H](NOC(C)(C)C)c3ccccc3)CC2)nc1
InChIInChI=1S/C42H56N8O9S/c1-8-45-40(55)39(44)50(38(43)30-20-29(25(2)3)31(51)21-32(30)52)28-14-15-33(46-22-28)48(7)27-16-18-49(19-17-27)34(53)23-60-24-35(54)58-37(41(56)57)36(47-59-42(4,5)6)26-12-10-9-11-13-26/h9-15,20-22,25,27,36-37,43-44,47,51-52H,8,16-19,23-24H2,1-7H3,(H,45,55)(H,56,57)/b43-38+,44-39+/t36-,37+/m0/s1
InChIKeyACPPUCRWNOKTFH-KUVXTKNTSA-N
XLogP4.78
TPSA241.80 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500849.02
LogP ≤ 54.78
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2R,3S)-2-[2-[2-[4-[[5-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]-2-pyridinyl]-methylamino]piperidin-1-yl]-2-oxoethyl]sulfanylacetyl]oxy-3-[(2-methylpropan-2-yl)oxyamino]-3-phenylpropanoic acid with MolForge

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Related Compounds

(2S,3R)-2-[4-[4-[[5-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]-2-pyridinyl]-methylamino]piperidin-1-yl]-4-oxobutanoyl]oxy-3-phenylbutanoic acid
CID 155064507

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[2-[2-[4-[[5-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]-2-pyridinyl]-methylamino]piperidin-1-yl]-2-oxoethyl]sulfanylacetyl]oxy-3-[(2-methylpropan-2-yl)oxyamino]-3-phenylpropanoic acid?
The IUPAC name of (2R,3S)-2-[2-[2-[4-[[5-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]-2-pyridinyl]-methylamino]piperidin-1-yl]-2-oxoethyl]sulfanylacetyl]oxy-3-[(2-methylpropan-2-yl)oxyamino]-3-phenylpropanoic acid (CID 136948597) is (2R,3S)-2-[2-[2-[4-[[5-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]-2-pyridinyl]-methylamino]piperidin-1-yl]-2-oxoethyl]sulfanylacetyl]oxy-3-[(2-methylpropan-2-yl)oxyamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R,3S)-2-[2-[2-[4-[[5-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]-2-pyridinyl]-methylamino]piperidin-1-yl]-2-oxoethyl]sulfanylacetyl]oxy-3-[(2-methylpropan-2-yl)oxyamino]-3-phenylpropanoic acid?
The canonical SMILES for (2R,3S)-2-[2-[2-[4-[[5-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]-2-pyridinyl]-methylamino]piperidin-1-yl]-2-oxoethyl]sulfanylacetyl]oxy-3-[(2-methylpropan-2-yl)oxyamino]-3-phenylpropanoic acid is [H]/N=C(\C(=O)NCC)N(/C(=N/[H])c1cc(C(C)C)c(O)cc1O)c1ccc(N(C)C2CCN(C(=O)CSCC(=O)O[C@@H](C(=O)O)[C@@H](NOC(C)(C)C)c3ccccc3)CC2)nc1.
What is the InChIKey of (2R,3S)-2-[2-[2-[4-[[5-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]-2-pyridinyl]-methylamino]piperidin-1-yl]-2-oxoethyl]sulfanylacetyl]oxy-3-[(2-methylpropan-2-yl)oxyamino]-3-phenylpropanoic acid?
The InChIKey is ACPPUCRWNOKTFH-KUVXTKNTSA-N. The full InChI is InChI=1S/C42H56N8O9S/c1-8-45-40(55)39(44)50(38(43)30-20-29(25(2)3)31(51)21-32(30)52)28-14-15-33(46-22-28)48(7)27-16-18-49(19-17-27)34(53)23-60-24-35(54)58-37(41(56)57)36(47-59-42(4,5)6)26-12-10-9-11-13-26/h9-15,20-22,25,27,36-37,43-44,47,51-52H,8,16-19,23-24H2,1-7H3,(H,45,55)(H,56,57)/b43-38+,44-39+/t36-,37+/m0/s1.
What are the key properties of (2R,3S)-2-[2-[2-[4-[[5-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]-2-pyridinyl]-methylamino]piperidin-1-yl]-2-oxoethyl]sulfanylacetyl]oxy-3-[(2-methylpropan-2-yl)oxyamino]-3-phenylpropanoic acid?
(2R,3S)-2-[2-[2-[4-[[5-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]-2-pyridinyl]-methylamino]piperidin-1-yl]-2-oxoethyl]sulfanylacetyl]oxy-3-[(2-methylpropan-2-yl)oxyamino]-3-phenylpropanoic acid has a molecular weight of 849.02 g/mol, XLogP of 4.78, 16 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[2-[2-[4-[[5-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]-2-pyridinyl]-methylamino]piperidin-1-yl]-2-oxoethyl]sulfanylacetyl]oxy-3-[(2-methylpropan-2-yl)oxyamino]-3-phenylpropanoic acid is sourced from PubChem (CID 136948597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).