methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[[(2S,4S)-4-bromopyrrolidine-2-carbonyl]amino]-7-oxohept-2-enoate

C30H40BrN5O6 — CID 166455059

IUPACmethyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[[(2S,4S)-4-bromopyrrolidine-2-carbonyl]amino]-7-oxohept-2-enoate
SMILESCOC(=O)/C=C/CC[C@H](NC(=O)[C@@H]1C[C@H](Br)CN1)C(=O)Nc1cccn(CC(=O)NC2C3CC4CC(C3)CC2C4)c1=O
InChIInChI=1S/C30H40BrN5O6/c1-42-26(38)7-3-2-5-22(33-29(40)24-14-21(31)15-32-24)28(39)34-23-6-4-8-36(30(23)41)16-25(37)35-27-19-10-17-9-18(12-19)13-20(27)11-17/h3-4,6-8,17-22,24,27,32H,2,5,9-16H2,1H3,(H,33,40)(H,34,39)(H,35,37)/b7-3+/t17?,18?,19?,20?,21-,22-,24-,27?/m0/s1
InChIKeyVOKVECHZNDHVBX-JQOZZWFKSA-N
MW646.58 g/mol
LogP1.85
Rot. Bonds11

About methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[[(2S,4S)-4-bromopyrrolidine-2-carbonyl]amino]-7-oxohept-2-enoate

methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[[(2S,4S)-4-bromopyrrolidine-2-carbonyl]amino]-7-oxohept-2-enoate (PubChem CID 166455059) has the molecular formula C30H40BrN5O6 and a molecular weight of 646.58 g/mol. Its IUPAC name is methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[[(2S,4S)-4-bromopyrrolidine-2-carbonyl]amino]-7-oxohept-2-enoate.

Molecular Properties

Compound Namemethyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[[(2S,4S)-4-bromopyrrolidine-2-carbonyl]amino]-7-oxohept-2-enoate
PubChem CID166455059
Molecular FormulaC30H40BrN5O6
Molecular Weight646.58 g/mol
Exact Mass645.22
IUPAC Namemethyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[[(2S,4S)-4-bromopyrrolidine-2-carbonyl]amino]-7-oxohept-2-enoate
SMILESCOC(=O)/C=C/CC[C@H](NC(=O)[C@@H]1C[C@H](Br)CN1)C(=O)Nc1cccn(CC(=O)NC2C3CC4CC(C3)CC2C4)c1=O
InChIInChI=1S/C30H40BrN5O6/c1-42-26(38)7-3-2-5-22(33-29(40)24-14-21(31)15-32-24)28(39)34-23-6-4-8-36(30(23)41)16-25(37)35-27-19-10-17-9-18(12-19)13-20(27)11-17/h3-4,6-8,17-22,24,27,32H,2,5,9-16H2,1H3,(H,33,40)(H,34,39)(H,35,37)/b7-3+/t17?,18?,19?,20?,21-,22-,24-,27?/m0/s1
InChIKeyVOKVECHZNDHVBX-JQOZZWFKSA-N
XLogP1.85
TPSA147.63 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.58
LogP ≤ 51.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[[(2S,4S)-4-bromopyrrolidine-2-carbonyl]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-[[(2S,4S)-4-bromopyrrolidine-2-carbonyl]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-[[(2S,4S)-4-bromopyrrolidine-2-carbonyl]amino]-7-oxohept-2-enoate (CID 166455059) is methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[[(2S,4S)-4-bromopyrrolidine-2-carbonyl]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-[[(2S,4S)-4-bromopyrrolidine-2-carbonyl]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-[[(2S,4S)-4-bromopyrrolidine-2-carbonyl]amino]-7-oxohept-2-enoate is COC(=O)/C=C/CC[C@H](NC(=O)[C@@H]1C[C@H](Br)CN1)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-[[(2S,4S)-4-bromopyrrolidine-2-carbonyl]amino]-7-oxohept-2-enoate?
The InChIKey is VOKVECHZNDHVBX-JQOZZWFKSA-N. The full InChI is InChI=1S/C30H40BrN5O6/c1-42-26(38)7-3-2-5-22(33-29(40)24-14-21(31)15-32-24)28(39)34-23-6-4-8-36(30(23)41)16-25(37)35-27-19-10-17-9-18(12-19)13-20(27)11-17/h3-4,6-8,17-22,24,27,32H,2,5,9-16H2,1H3,(H,33,40)(H,34,39)(H,35,37)/b7-3+/t17?,18?,19?,20?,21-,22-,24-,27?/m0/s1.
What are the key properties of methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[[(2S,4S)-4-bromopyrrolidine-2-carbonyl]amino]-7-oxohept-2-enoate?
methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[[(2S,4S)-4-bromopyrrolidine-2-carbonyl]amino]-7-oxohept-2-enoate has a molecular weight of 646.58 g/mol, XLogP of 1.85, 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]-6-[[(2S,4S)-4-bromopyrrolidine-2-carbonyl]amino]-7-oxohept-2-enoate is sourced from PubChem (CID 166455059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).