methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[[(Z)-2-amino-3-hydrazinylprop-2-enoyl]amino]-7-oxohept-2-enoate

C28H39N7O6 — CID 166454986

IUPACmethyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[[(Z)-2-amino-3-hydrazinylprop-2-enoyl]amino]-7-oxohept-2-enoate
SMILESCOC(=O)/C=C/CC[C@H](NC(=O)/C(N)=C/NN)C(=O)Nc1cccn(CC(=O)NC2C3CC4CC(C3)CC2C4)c1=O
InChIInChI=1S/C28H39N7O6/c1-41-24(37)7-3-2-5-21(32-26(38)20(29)14-31-30)27(39)33-22-6-4-8-35(28(22)40)15-23(36)34-25-18-10-16-9-17(12-18)13-19(25)11-16/h3-4,6-8,14,16-19,21,25,31H,2,5,9-13,15,29-30H2,1H3,(H,32,38)(H,33,39)(H,34,36)/b7-3+,20-14-/t16?,17?,18?,19?,21-,25?/m0/s1
InChIKeyRCQTYHVWAAFHOJ-LBTPIXANSA-N
MW569.66 g/mol
LogP-0.01
Rot. Bonds12

About methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[[(Z)-2-amino-3-hydrazinylprop-2-enoyl]amino]-7-oxohept-2-enoate

methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[[(Z)-2-amino-3-hydrazinylprop-2-enoyl]amino]-7-oxohept-2-enoate (PubChem CID 166454986) has the molecular formula C28H39N7O6 and a molecular weight of 569.66 g/mol. Its IUPAC name is methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[[(Z)-2-amino-3-hydrazinylprop-2-enoyl]amino]-7-oxohept-2-enoate.

Molecular Properties

Compound Namemethyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[[(Z)-2-amino-3-hydrazinylprop-2-enoyl]amino]-7-oxohept-2-enoate
PubChem CID166454986
Molecular FormulaC28H39N7O6
Molecular Weight569.66 g/mol
Exact Mass569.30
IUPAC Namemethyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[[(Z)-2-amino-3-hydrazinylprop-2-enoyl]amino]-7-oxohept-2-enoate
SMILESCOC(=O)/C=C/CC[C@H](NC(=O)/C(N)=C/NN)C(=O)Nc1cccn(CC(=O)NC2C3CC4CC(C3)CC2C4)c1=O
InChIInChI=1S/C28H39N7O6/c1-41-24(37)7-3-2-5-21(32-26(38)20(29)14-31-30)27(39)33-22-6-4-8-35(28(22)40)15-23(36)34-25-18-10-16-9-17(12-18)13-19(25)11-16/h3-4,6-8,14,16-19,21,25,31H,2,5,9-13,15,29-30H2,1H3,(H,32,38)(H,33,39)(H,34,36)/b7-3+,20-14-/t16?,17?,18?,19?,21-,25?/m0/s1
InChIKeyRCQTYHVWAAFHOJ-LBTPIXANSA-N
XLogP-0.01
TPSA199.67 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.66
LogP ≤ 5-0.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[[(Z)-2-amino-3-hydrazinylprop-2-enoyl]amino]-7-oxohept-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[[(Z)-2-amino-3-hydrazinylprop-2-enoyl]amino]-7-oxohept-2-enoate?
The IUPAC name of methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[[(Z)-2-amino-3-hydrazinylprop-2-enoyl]amino]-7-oxohept-2-enoate (CID 166454986) is methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[[(Z)-2-amino-3-hydrazinylprop-2-enoyl]amino]-7-oxohept-2-enoate.
What is the SMILES notation for methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[[(Z)-2-amino-3-hydrazinylprop-2-enoyl]amino]-7-oxohept-2-enoate?
The canonical SMILES for methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[[(Z)-2-amino-3-hydrazinylprop-2-enoyl]amino]-7-oxohept-2-enoate is COC(=O)/C=C/CC[C@H](NC(=O)/C(N)=C/NN)C(=O)Nc1cccn(CC(=O)NC2C3CC4CC(C3)CC2C4)c1=O.
What is the InChIKey of methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[[(Z)-2-amino-3-hydrazinylprop-2-enoyl]amino]-7-oxohept-2-enoate?
The InChIKey is RCQTYHVWAAFHOJ-LBTPIXANSA-N. The full InChI is InChI=1S/C28H39N7O6/c1-41-24(37)7-3-2-5-21(32-26(38)20(29)14-31-30)27(39)33-22-6-4-8-35(28(22)40)15-23(36)34-25-18-10-16-9-17(12-18)13-19(25)11-16/h3-4,6-8,14,16-19,21,25,31H,2,5,9-13,15,29-30H2,1H3,(H,32,38)(H,33,39)(H,34,36)/b7-3+,20-14-/t16?,17?,18?,19?,21-,25?/m0/s1.
What are the key properties of methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[[(Z)-2-amino-3-hydrazinylprop-2-enoyl]amino]-7-oxohept-2-enoate?
methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[[(Z)-2-amino-3-hydrazinylprop-2-enoyl]amino]-7-oxohept-2-enoate has a molecular weight of 569.66 g/mol, XLogP of -0.01, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[[(Z)-2-amino-3-hydrazinylprop-2-enoyl]amino]-7-oxohept-2-enoate is sourced from PubChem (CID 166454986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).