methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-[[(3S)-pyrrolidine-3-carbonyl]amino]hept-2-enoate

C30H41N5O6 — CID 166454988

IUPACmethyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-[[(3S)-pyrrolidine-3-carbonyl]amino]hept-2-enoate
SMILESCOC(=O)/C=C/CC[C@H](NC(=O)[C@H]1CCNC1)C(=O)Nc1cccn(CC(=O)NC2C3CC4CC(C3)CC2C4)c1=O
InChIInChI=1S/C30H41N5O6/c1-41-26(37)7-3-2-5-23(32-28(38)20-8-9-31-16-20)29(39)33-24-6-4-10-35(30(24)40)17-25(36)34-27-21-12-18-11-19(14-21)15-22(27)13-18/h3-4,6-7,10,18-23,27,31H,2,5,8-9,11-17H2,1H3,(H,32,38)(H,33,39)(H,34,36)/b7-3+/t18?,19?,20-,21?,22?,23-,27?/m0/s1
InChIKeyZYVHCPZQZZIERF-MCXRYWOLSA-N
MW567.69 g/mol
LogP1.33
Rot. Bonds11

About methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-[[(3S)-pyrrolidine-3-carbonyl]amino]hept-2-enoate

methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-[[(3S)-pyrrolidine-3-carbonyl]amino]hept-2-enoate (PubChem CID 166454988) has the molecular formula C30H41N5O6 and a molecular weight of 567.69 g/mol. Its IUPAC name is methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-[[(3S)-pyrrolidine-3-carbonyl]amino]hept-2-enoate.

Molecular Properties

Compound Namemethyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-[[(3S)-pyrrolidine-3-carbonyl]amino]hept-2-enoate
PubChem CID166454988
Molecular FormulaC30H41N5O6
Molecular Weight567.69 g/mol
Exact Mass567.31
IUPAC Namemethyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-[[(3S)-pyrrolidine-3-carbonyl]amino]hept-2-enoate
SMILESCOC(=O)/C=C/CC[C@H](NC(=O)[C@H]1CCNC1)C(=O)Nc1cccn(CC(=O)NC2C3CC4CC(C3)CC2C4)c1=O
InChIInChI=1S/C30H41N5O6/c1-41-26(37)7-3-2-5-23(32-28(38)20-8-9-31-16-20)29(39)33-24-6-4-10-35(30(24)40)17-25(36)34-27-21-12-18-11-19(14-21)15-22(27)13-18/h3-4,6-7,10,18-23,27,31H,2,5,8-9,11-17H2,1H3,(H,32,38)(H,33,39)(H,34,36)/b7-3+/t18?,19?,20-,21?,22?,23-,27?/m0/s1
InChIKeyZYVHCPZQZZIERF-MCXRYWOLSA-N
XLogP1.33
TPSA147.63 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.69
LogP ≤ 51.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-[[(3S)-pyrrolidine-3-carbonyl]amino]hept-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]-7-oxo-6-[[(3S)-pyrrolidine-3-carbonyl]amino]hept-2-enoate?
The IUPAC name of methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-[[(3S)-pyrrolidine-3-carbonyl]amino]hept-2-enoate (CID 166454988) is methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-[[(3S)-pyrrolidine-3-carbonyl]amino]hept-2-enoate.
What is the SMILES notation for methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-[[(3S)-pyrrolidine-3-carbonyl]amino]hept-2-enoate?
The canonical SMILES for methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-[[(3S)-pyrrolidine-3-carbonyl]amino]hept-2-enoate is COC(=O)/C=C/CC[C@H](NC(=O)[C@H]1CCNC1)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]-7-oxo-6-[[(3S)-pyrrolidine-3-carbonyl]amino]hept-2-enoate?
The InChIKey is ZYVHCPZQZZIERF-MCXRYWOLSA-N. The full InChI is InChI=1S/C30H41N5O6/c1-41-26(37)7-3-2-5-23(32-28(38)20-8-9-31-16-20)29(39)33-24-6-4-10-35(30(24)40)17-25(36)34-27-21-12-18-11-19(14-21)15-22(27)13-18/h3-4,6-7,10,18-23,27,31H,2,5,8-9,11-17H2,1H3,(H,32,38)(H,33,39)(H,34,36)/b7-3+/t18?,19?,20-,21?,22?,23-,27?/m0/s1.
What are the key properties of methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-[[(3S)-pyrrolidine-3-carbonyl]amino]hept-2-enoate?
methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-[[(3S)-pyrrolidine-3-carbonyl]amino]hept-2-enoate has a molecular weight of 567.69 g/mol, XLogP of 1.33, 11 rotatable bonds, 4 hydrogen bond donors, and 8 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]-7-oxo-6-[[(3S)-pyrrolidine-3-carbonyl]amino]hept-2-enoate is sourced from PubChem (CID 166454988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).