2-[6-[(cyclopropylmethylamino)-hydroxymethyl]-2-[1-[[(2S,3S)-1-ethoxy-3-methyl-1-oxopentan-2-yl]carbamoyloxy]ethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid

C32H41N3O10 — CID 134479810

IUPAC2-[6-[(cyclopropylmethylamino)-hydroxymethyl]-2-[1-[[(2S,3S)-1-ethoxy-3-methyl-1-oxopentan-2-yl]carbamoyloxy]ethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid
SMILESC=Cc1cc(C(=O)O)c(-c2ccc(C(O)NCC3CC3)nc2C(=O)OC(C)OC(=O)N[C@H](C(=O)OCC)[C@@H](C)CC)cc1OC
InChIInChI=1S/C32H41N3O10/c1-7-17(4)26(30(39)43-9-3)35-32(41)45-18(5)44-31(40)27-21(12-13-24(34-27)28(36)33-16-19-10-11-19)22-15-25(42-6)20(8-2)14-23(22)29(37)38/h8,12-15,17-19,26,28,33,36H,2,7,9-11,16H2,1,3-6H3,(H,35,41)(H,37,38)/t17-,18?,26-,28?/m0/s1
InChIKeyMDVPDBAHHHZVIW-FCHXTFKCSA-N
MW627.69 g/mol
LogP4.30
Rot. Bonds16

About 2-[6-[(cyclopropylmethylamino)-hydroxymethyl]-2-[1-[[(2S,3S)-1-ethoxy-3-methyl-1-oxopentan-2-yl]carbamoyloxy]ethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid

2-[6-[(cyclopropylmethylamino)-hydroxymethyl]-2-[1-[[(2S,3S)-1-ethoxy-3-methyl-1-oxopentan-2-yl]carbamoyloxy]ethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid (PubChem CID 134479810) has the molecular formula C32H41N3O10 and a molecular weight of 627.69 g/mol. Its IUPAC name is 2-[6-[(cyclopropylmethylamino)-hydroxymethyl]-2-[1-[[(2S,3S)-1-ethoxy-3-methyl-1-oxopentan-2-yl]carbamoyloxy]ethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid.

Molecular Properties

Compound Name2-[6-[(cyclopropylmethylamino)-hydroxymethyl]-2-[1-[[(2S,3S)-1-ethoxy-3-methyl-1-oxopentan-2-yl]carbamoyloxy]ethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid
PubChem CID134479810
Molecular FormulaC32H41N3O10
Molecular Weight627.69 g/mol
Exact Mass627.28
IUPAC Name2-[6-[(cyclopropylmethylamino)-hydroxymethyl]-2-[1-[[(2S,3S)-1-ethoxy-3-methyl-1-oxopentan-2-yl]carbamoyloxy]ethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid
SMILESC=Cc1cc(C(=O)O)c(-c2ccc(C(O)NCC3CC3)nc2C(=O)OC(C)OC(=O)N[C@H](C(=O)OCC)[C@@H](C)CC)cc1OC
InChIInChI=1S/C32H41N3O10/c1-7-17(4)26(30(39)43-9-3)35-32(41)45-18(5)44-31(40)27-21(12-13-24(34-27)28(36)33-16-19-10-11-19)22-15-25(42-6)20(8-2)14-23(22)29(37)38/h8,12-15,17-19,26,28,33,36H,2,7,9-11,16H2,1,3-6H3,(H,35,41)(H,37,38)/t17-,18?,26-,28?/m0/s1
InChIKeyMDVPDBAHHHZVIW-FCHXTFKCSA-N
XLogP4.30
TPSA182.61 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.69
LogP ≤ 54.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(cyclopropylmethylamino)-hydroxymethyl]-2-[1-[[(2S,3S)-1-ethoxy-3-methyl-1-oxopentan-2-yl]carbamoyloxy]ethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid?
The IUPAC name of 2-[6-[(cyclopropylmethylamino)-hydroxymethyl]-2-[1-[[(2S,3S)-1-ethoxy-3-methyl-1-oxopentan-2-yl]carbamoyloxy]ethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid (CID 134479810) is 2-[6-[(cyclopropylmethylamino)-hydroxymethyl]-2-[1-[[(2S,3S)-1-ethoxy-3-methyl-1-oxopentan-2-yl]carbamoyloxy]ethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid.
What is the SMILES notation for 2-[6-[(cyclopropylmethylamino)-hydroxymethyl]-2-[1-[[(2S,3S)-1-ethoxy-3-methyl-1-oxopentan-2-yl]carbamoyloxy]ethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid?
The canonical SMILES for 2-[6-[(cyclopropylmethylamino)-hydroxymethyl]-2-[1-[[(2S,3S)-1-ethoxy-3-methyl-1-oxopentan-2-yl]carbamoyloxy]ethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid is C=Cc1cc(C(=O)O)c(-c2ccc(C(O)NCC3CC3)nc2C(=O)OC(C)OC(=O)N[C@H](C(=O)OCC)[C@@H](C)CC)cc1OC.
What is the InChIKey of 2-[6-[(cyclopropylmethylamino)-hydroxymethyl]-2-[1-[[(2S,3S)-1-ethoxy-3-methyl-1-oxopentan-2-yl]carbamoyloxy]ethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid?
The InChIKey is MDVPDBAHHHZVIW-FCHXTFKCSA-N. The full InChI is InChI=1S/C32H41N3O10/c1-7-17(4)26(30(39)43-9-3)35-32(41)45-18(5)44-31(40)27-21(12-13-24(34-27)28(36)33-16-19-10-11-19)22-15-25(42-6)20(8-2)14-23(22)29(37)38/h8,12-15,17-19,26,28,33,36H,2,7,9-11,16H2,1,3-6H3,(H,35,41)(H,37,38)/t17-,18?,26-,28?/m0/s1.
What are the key properties of 2-[6-[(cyclopropylmethylamino)-hydroxymethyl]-2-[1-[[(2S,3S)-1-ethoxy-3-methyl-1-oxopentan-2-yl]carbamoyloxy]ethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid?
2-[6-[(cyclopropylmethylamino)-hydroxymethyl]-2-[1-[[(2S,3S)-1-ethoxy-3-methyl-1-oxopentan-2-yl]carbamoyloxy]ethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid has a molecular weight of 627.69 g/mol, XLogP of 4.30, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(cyclopropylmethylamino)-hydroxymethyl]-2-[1-[[(2S,3S)-1-ethoxy-3-methyl-1-oxopentan-2-yl]carbamoyloxy]ethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid is sourced from PubChem (CID 134479810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).