(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

C39H49N7O8 — CID 155064507

IUPAC(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
SMILES[H]/N=C(\C(=O)NCC)N(/C(=N/[H])c1cc(C(C)C)c(O)cc1O)c1ccc(N(C)C2CCN(C(=O)CCC(=O)O[C@H](C(=O)O)[C@H](C)c3ccccc3)CC2)nc1
InChIInChI=1S/C39H49N7O8/c1-6-42-38(51)37(41)46(36(40)29-20-28(23(2)3)30(47)21-31(29)48)27-12-13-32(43-22-27)44(5)26-16-18-45(19-17-26)33(49)14-15-34(50)54-35(39(52)53)24(4)25-10-8-7-9-11-25/h7-13,20-24,26,35,40-41,47-48H,6,14-19H2,1-5H3,(H,42,51)(H,52,53)/b40-36+,41-37+/t24-,35+/m1/s1
InChIKeyVEVLSWOTAHIZOH-DJEIPPCXSA-N
MW743.86 g/mol
LogP4.57
Rot. Bonds13

About (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

(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 (PubChem CID 155064507) has the molecular formula C39H49N7O8 and a molecular weight of 743.86 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155064507
Molecular FormulaC39H49N7O8
Molecular Weight743.86 g/mol
Exact Mass743.36
IUPAC Name(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
SMILES[H]/N=C(\C(=O)NCC)N(/C(=N/[H])c1cc(C(C)C)c(O)cc1O)c1ccc(N(C)C2CCN(C(=O)CCC(=O)O[C@H](C(=O)O)[C@H](C)c3ccccc3)CC2)nc1
InChIInChI=1S/C39H49N7O8/c1-6-42-38(51)37(41)46(36(40)29-20-28(23(2)3)30(47)21-31(29)48)27-12-13-32(43-22-27)44(5)26-16-18-45(19-17-26)33(49)14-15-34(50)54-35(39(52)53)24(4)25-10-8-7-9-11-25/h7-13,20-24,26,35,40-41,47-48H,6,14-19H2,1-5H3,(H,42,51)(H,52,53)/b40-36+,41-37+/t24-,35+/m1/s1
InChIKeyVEVLSWOTAHIZOH-DJEIPPCXSA-N
XLogP4.57
TPSA220.54 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500743.86
LogP ≤ 54.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [H]/N=C(\C(=O)NCC)N(/C(=N/[H])c1cc(C(C)C)c(O)cc1O)c1ccc(N(C)C2CCN(C(=O)CCC(=O)O[C@H](C(=O)O)[C@H](C)c3ccccc3)CC2)nc1.
What is the InChIKey of (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?
The InChIKey is VEVLSWOTAHIZOH-DJEIPPCXSA-N. The full InChI is InChI=1S/C39H49N7O8/c1-6-42-38(51)37(41)46(36(40)29-20-28(23(2)3)30(47)21-31(29)48)27-12-13-32(43-22-27)44(5)26-16-18-45(19-17-26)33(49)14-15-34(50)54-35(39(52)53)24(4)25-10-8-7-9-11-25/h7-13,20-24,26,35,40-41,47-48H,6,14-19H2,1-5H3,(H,42,51)(H,52,53)/b40-36+,41-37+/t24-,35+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 743.86 g/mol, XLogP of 4.57, 13 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155064507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).