methyl (E,6S)-6-[[2-[acetyl(propyl)amino]acetyl]amino]-7-[[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate

C32H47N5O7 — CID 166454953

IUPACmethyl (E,6S)-6-[[2-[acetyl(propyl)amino]acetyl]amino]-7-[[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate
SMILESCCCN(CC(=O)N[C@@H](CC/C=C/C(=O)OC)C(=O)Nc1cccn(CC(=O)NC2C(C)CC3CCCC2C3)c1=O)C(C)=O
InChIInChI=1S/C32H47N5O7/c1-5-15-36(22(3)38)19-27(39)33-25(12-6-7-14-29(41)44-4)31(42)34-26-13-9-16-37(32(26)43)20-28(40)35-30-21(2)17-23-10-8-11-24(30)18-23/h7,9,13-14,16,21,23-25,30H,5-6,8,10-12,15,17-20H2,1-4H3,(H,33,39)(H,34,42)(H,35,40)/b14-7+/t21?,23?,24?,25-,30?/m0/s1
InChIKeyQYUQFHJZPFZJJE-NPDMEUCHSA-N
MW613.76 g/mol
LogP2.37
Rot. Bonds14

About methyl (E,6S)-6-[[2-[acetyl(propyl)amino]acetyl]amino]-7-[[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate

methyl (E,6S)-6-[[2-[acetyl(propyl)amino]acetyl]amino]-7-[[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate (PubChem CID 166454953) has the molecular formula C32H47N5O7 and a molecular weight of 613.76 g/mol. Its IUPAC name is methyl (E,6S)-6-[[2-[acetyl(propyl)amino]acetyl]amino]-7-[[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate.

Molecular Properties

Compound Namemethyl (E,6S)-6-[[2-[acetyl(propyl)amino]acetyl]amino]-7-[[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate
PubChem CID166454953
Molecular FormulaC32H47N5O7
Molecular Weight613.76 g/mol
Exact Mass613.35
IUPAC Namemethyl (E,6S)-6-[[2-[acetyl(propyl)amino]acetyl]amino]-7-[[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate
SMILESCCCN(CC(=O)N[C@@H](CC/C=C/C(=O)OC)C(=O)Nc1cccn(CC(=O)NC2C(C)CC3CCCC2C3)c1=O)C(C)=O
InChIInChI=1S/C32H47N5O7/c1-5-15-36(22(3)38)19-27(39)33-25(12-6-7-14-29(41)44-4)31(42)34-26-13-9-16-37(32(26)43)20-28(40)35-30-21(2)17-23-10-8-11-24(30)18-23/h7,9,13-14,16,21,23-25,30H,5-6,8,10-12,15,17-20H2,1-4H3,(H,33,39)(H,34,42)(H,35,40)/b14-7+/t21?,23?,24?,25-,30?/m0/s1
InChIKeyQYUQFHJZPFZJJE-NPDMEUCHSA-N
XLogP2.37
TPSA155.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.76
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E,6S)-6-[[2-[acetyl(propyl)amino]acetyl]amino]-7-[[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (E,6S)-6-[[2-[acetyl(propyl)amino]acetyl]amino]-7-[[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate?
The IUPAC name of methyl (E,6S)-6-[[2-[acetyl(propyl)amino]acetyl]amino]-7-[[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate (CID 166454953) is methyl (E,6S)-6-[[2-[acetyl(propyl)amino]acetyl]amino]-7-[[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate.
What is the SMILES notation for methyl (E,6S)-6-[[2-[acetyl(propyl)amino]acetyl]amino]-7-[[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate?
The canonical SMILES for methyl (E,6S)-6-[[2-[acetyl(propyl)amino]acetyl]amino]-7-[[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate is CCCN(CC(=O)N[C@@H](CC/C=C/C(=O)OC)C(=O)Nc1cccn(CC(=O)NC2C(C)CC3CCCC2C3)c1=O)C(C)=O.
What is the InChIKey of methyl (E,6S)-6-[[2-[acetyl(propyl)amino]acetyl]amino]-7-[[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate?
The InChIKey is QYUQFHJZPFZJJE-NPDMEUCHSA-N. The full InChI is InChI=1S/C32H47N5O7/c1-5-15-36(22(3)38)19-27(39)33-25(12-6-7-14-29(41)44-4)31(42)34-26-13-9-16-37(32(26)43)20-28(40)35-30-21(2)17-23-10-8-11-24(30)18-23/h7,9,13-14,16,21,23-25,30H,5-6,8,10-12,15,17-20H2,1-4H3,(H,33,39)(H,34,42)(H,35,40)/b14-7+/t21?,23?,24?,25-,30?/m0/s1.
What are the key properties of methyl (E,6S)-6-[[2-[acetyl(propyl)amino]acetyl]amino]-7-[[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate?
methyl (E,6S)-6-[[2-[acetyl(propyl)amino]acetyl]amino]-7-[[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate has a molecular weight of 613.76 g/mol, XLogP of 2.37, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,6S)-6-[[2-[acetyl(propyl)amino]acetyl]amino]-7-[[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate is sourced from PubChem (CID 166454953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).