(5S)-5-(1-benzofuran-2-carbonylamino)-2-oxo-N'-[2-oxo-1-[2-oxo-2-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]-3-pyridinyl]hexanediamide

C32H37N5O7 — CID 166455838

IUPAC(5S)-5-(1-benzofuran-2-carbonylamino)-2-oxo-N'-[2-oxo-1-[2-oxo-2-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]-3-pyridinyl]hexanediamide
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@@H](NC(=O)Cn1cccc(NC(=O)[C@H](CCC(=O)C(N)=O)NC(=O)c3cc4ccccc4o3)c1=O)C2
InChIInChI=1S/C32H37N5O7/c1-31(2)19-12-13-32(31,3)25(16-19)36-26(39)17-37-14-6-8-21(30(37)43)35-28(41)20(10-11-22(38)27(33)40)34-29(42)24-15-18-7-4-5-9-23(18)44-24/h4-9,14-15,19-20,25H,10-13,16-17H2,1-3H3,(H2,33,40)(H,34,42)(H,35,41)(H,36,39)/t19-,20+,25+,32+/m1/s1
InChIKeyVSNZBKYYOOJVBK-CAXFEEOMSA-N
MW603.68 g/mol
LogP2.50
Rot. Bonds11

About (5S)-5-(1-benzofuran-2-carbonylamino)-2-oxo-N'-[2-oxo-1-[2-oxo-2-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]-3-pyridinyl]hexanediamide

(5S)-5-(1-benzofuran-2-carbonylamino)-2-oxo-N'-[2-oxo-1-[2-oxo-2-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]-3-pyridinyl]hexanediamide (PubChem CID 166455838) has the molecular formula C32H37N5O7 and a molecular weight of 603.68 g/mol. Its IUPAC name is (5S)-5-(1-benzofuran-2-carbonylamino)-2-oxo-N'-[2-oxo-1-[2-oxo-2-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]-3-pyridinyl]hexanediamide.

Molecular Properties

Compound Name(5S)-5-(1-benzofuran-2-carbonylamino)-2-oxo-N'-[2-oxo-1-[2-oxo-2-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]-3-pyridinyl]hexanediamide
PubChem CID166455838
Molecular FormulaC32H37N5O7
Molecular Weight603.68 g/mol
Exact Mass603.27
IUPAC Name(5S)-5-(1-benzofuran-2-carbonylamino)-2-oxo-N'-[2-oxo-1-[2-oxo-2-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]-3-pyridinyl]hexanediamide
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@@H](NC(=O)Cn1cccc(NC(=O)[C@H](CCC(=O)C(N)=O)NC(=O)c3cc4ccccc4o3)c1=O)C2
InChIInChI=1S/C32H37N5O7/c1-31(2)19-12-13-32(31,3)25(16-19)36-26(39)17-37-14-6-8-21(30(37)43)35-28(41)20(10-11-22(38)27(33)40)34-29(42)24-15-18-7-4-5-9-23(18)44-24/h4-9,14-15,19-20,25H,10-13,16-17H2,1-3H3,(H2,33,40)(H,34,42)(H,35,41)(H,36,39)/t19-,20+,25+,32+/m1/s1
InChIKeyVSNZBKYYOOJVBK-CAXFEEOMSA-N
XLogP2.50
TPSA182.60 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.68
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (5S)-5-(1-benzofuran-2-carbonylamino)-2-oxo-N'-[2-oxo-1-[2-oxo-2-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]-3-pyridinyl]hexanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-(1-benzofuran-2-carbonylamino)-2-oxo-N'-[2-oxo-1-[2-oxo-2-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]-3-pyridinyl]hexanediamide?
The IUPAC name of (5S)-5-(1-benzofuran-2-carbonylamino)-2-oxo-N'-[2-oxo-1-[2-oxo-2-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]-3-pyridinyl]hexanediamide (CID 166455838) is (5S)-5-(1-benzofuran-2-carbonylamino)-2-oxo-N'-[2-oxo-1-[2-oxo-2-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]-3-pyridinyl]hexanediamide.
What is the SMILES notation for (5S)-5-(1-benzofuran-2-carbonylamino)-2-oxo-N'-[2-oxo-1-[2-oxo-2-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]-3-pyridinyl]hexanediamide?
The canonical SMILES for (5S)-5-(1-benzofuran-2-carbonylamino)-2-oxo-N'-[2-oxo-1-[2-oxo-2-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]-3-pyridinyl]hexanediamide is CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](NC(=O)Cn1cccc(NC(=O)[C@H](CCC(=O)C(N)=O)NC(=O)c3cc4ccccc4o3)c1=O)C2.
What is the InChIKey of (5S)-5-(1-benzofuran-2-carbonylamino)-2-oxo-N'-[2-oxo-1-[2-oxo-2-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]-3-pyridinyl]hexanediamide?
The InChIKey is VSNZBKYYOOJVBK-CAXFEEOMSA-N. The full InChI is InChI=1S/C32H37N5O7/c1-31(2)19-12-13-32(31,3)25(16-19)36-26(39)17-37-14-6-8-21(30(37)43)35-28(41)20(10-11-22(38)27(33)40)34-29(42)24-15-18-7-4-5-9-23(18)44-24/h4-9,14-15,19-20,25H,10-13,16-17H2,1-3H3,(H2,33,40)(H,34,42)(H,35,41)(H,36,39)/t19-,20+,25+,32+/m1/s1.
What are the key properties of (5S)-5-(1-benzofuran-2-carbonylamino)-2-oxo-N'-[2-oxo-1-[2-oxo-2-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]-3-pyridinyl]hexanediamide?
(5S)-5-(1-benzofuran-2-carbonylamino)-2-oxo-N'-[2-oxo-1-[2-oxo-2-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]-3-pyridinyl]hexanediamide has a molecular weight of 603.68 g/mol, XLogP of 2.50, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(1-benzofuran-2-carbonylamino)-2-oxo-N'-[2-oxo-1-[2-oxo-2-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]-3-pyridinyl]hexanediamide is sourced from PubChem (CID 166455838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).