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

C32H49N5O6 — CID 168932447

IUPACmethyl (E,6S)-6-[[2-(butylamino)acetyl]amino]-7-[[1-[2-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate
SMILESCCCCNCC(=O)N[C@@H](CC/C=C/C(=O)OC)C(=O)Nc1cccn(CC(=O)NC2C(C)CC3CC(C)CC2C3)c1=O
InChIInChI=1S/C32H49N5O6/c1-5-6-13-33-19-27(38)34-25(10-7-8-12-29(40)43-4)31(41)35-26-11-9-14-37(32(26)42)20-28(39)36-30-22(3)17-23-15-21(2)16-24(30)18-23/h8-9,11-12,14,21-25,30,33H,5-7,10,13,15-20H2,1-4H3,(H,34,38)(H,35,41)(H,36,39)/b12-8+/t21?,22?,23?,24?,25-,30?/m0/s1
InChIKeyZAQZNTARSUYRTN-ANOHPFMPSA-N
MW599.77 g/mol
LogP2.75
Rot. Bonds15

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

methyl (E,6S)-6-[[2-(butylamino)acetyl]amino]-7-[[1-[2-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate (PubChem CID 168932447) has the molecular formula C32H49N5O6 and a molecular weight of 599.77 g/mol. Its IUPAC name is methyl (E,6S)-6-[[2-(butylamino)acetyl]amino]-7-[[1-[2-[(3,7-dimethyl-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-(butylamino)acetyl]amino]-7-[[1-[2-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate
PubChem CID168932447
Molecular FormulaC32H49N5O6
Molecular Weight599.77 g/mol
Exact Mass599.37
IUPAC Namemethyl (E,6S)-6-[[2-(butylamino)acetyl]amino]-7-[[1-[2-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate
SMILESCCCCNCC(=O)N[C@@H](CC/C=C/C(=O)OC)C(=O)Nc1cccn(CC(=O)NC2C(C)CC3CC(C)CC2C3)c1=O
InChIInChI=1S/C32H49N5O6/c1-5-6-13-33-19-27(38)34-25(10-7-8-12-29(40)43-4)31(41)35-26-11-9-14-37(32(26)42)20-28(39)36-30-22(3)17-23-15-21(2)16-24(30)18-23/h8-9,11-12,14,21-25,30,33H,5-7,10,13,15-20H2,1-4H3,(H,34,38)(H,35,41)(H,36,39)/b12-8+/t21?,22?,23?,24?,25-,30?/m0/s1
InChIKeyZAQZNTARSUYRTN-ANOHPFMPSA-N
XLogP2.75
TPSA147.63 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.77
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (E,6S)-6-[[2-(butylamino)acetyl]amino]-7-[[1-[2-[(3,7-dimethyl-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-(butylamino)acetyl]amino]-7-[[1-[2-[(3,7-dimethyl-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-(butylamino)acetyl]amino]-7-[[1-[2-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate (CID 168932447) is methyl (E,6S)-6-[[2-(butylamino)acetyl]amino]-7-[[1-[2-[(3,7-dimethyl-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-(butylamino)acetyl]amino]-7-[[1-[2-[(3,7-dimethyl-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-(butylamino)acetyl]amino]-7-[[1-[2-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate is CCCCNCC(=O)N[C@@H](CC/C=C/C(=O)OC)C(=O)Nc1cccn(CC(=O)NC2C(C)CC3CC(C)CC2C3)c1=O.
What is the InChIKey of methyl (E,6S)-6-[[2-(butylamino)acetyl]amino]-7-[[1-[2-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate?
The InChIKey is ZAQZNTARSUYRTN-ANOHPFMPSA-N. The full InChI is InChI=1S/C32H49N5O6/c1-5-6-13-33-19-27(38)34-25(10-7-8-12-29(40)43-4)31(41)35-26-11-9-14-37(32(26)42)20-28(39)36-30-22(3)17-23-15-21(2)16-24(30)18-23/h8-9,11-12,14,21-25,30,33H,5-7,10,13,15-20H2,1-4H3,(H,34,38)(H,35,41)(H,36,39)/b12-8+/t21?,22?,23?,24?,25-,30?/m0/s1.
What are the key properties of methyl (E,6S)-6-[[2-(butylamino)acetyl]amino]-7-[[1-[2-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate?
methyl (E,6S)-6-[[2-(butylamino)acetyl]amino]-7-[[1-[2-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate has a molecular weight of 599.77 g/mol, XLogP of 2.75, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,6S)-6-[[2-(butylamino)acetyl]amino]-7-[[1-[2-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate is sourced from PubChem (CID 168932447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).