ethyl 4-[(2S)-3-diethoxyphosphoryl-2-[[4-[(3S)-3-methoxypyrrolidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate

About ethyl 4-[(2S)-3-diethoxyphosphoryl-2-[[4-[(3S)-3-methoxypyrrolidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate

ethyl 4-[(2S)-3-diethoxyphosphoryl-2-[[4-[(3S)-3-methoxypyrrolidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate (PubChem CID 87200329) has the molecular formula C31H44N5O8P and a molecular weight of 645.69 g/mol. Its IUPAC name is ethyl 4-[(2S)-3-diethoxyphosphoryl-2-[[4-[(3S)-3-methoxypyrrolidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name	ethyl 4-[(2S)-3-diethoxyphosphoryl-2-[[4-[(3S)-3-methoxypyrrolidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate
PubChem CID	87200329
Molecular Formula	C31H44N5O8P
Molecular Weight	645.69 g/mol
Exact Mass	645.29
IUPAC Name	ethyl 4-[(2S)-3-diethoxyphosphoryl-2-[[4-[(3S)-3-methoxypyrrolidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate
SMILES	CCOC(=O)N1CCN(C(=O)[C@@H](CP(=O)(OCC)OCC)NC(=O)c2cc(N3CC[C@H](OC)C3)cc(-c3ccccc3)n2)CC1
InChI	InChI=1S/C31H44N5O8P/c1-5-42-31(39)35-17-15-34(16-18-35)30(38)28(22-45(40,43-6-2)44-7-3)33-29(37)27-20-24(36-14-13-25(21-36)41-4)19-26(32-27)23-11-9-8-10-12-23/h8-12,19-20,25,28H,5-7,13-18,21-22H2,1-4H3,(H,33,37)/t25-,28+/m0/s1
InChIKey	OVJGBJSTVJAMMF-LBNVMWSVSA-N
XLogP	3.64
TPSA	139.84 Å²
H-Bond Donors	1
H-Bond Acceptors	10
Rotatable Bonds	13
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.69
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S)-3-diethoxyphosphoryl-2-[[4-[(3S)-3-methoxypyrrolidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[(2S)-3-diethoxyphosphoryl-2-[[4-[(3S)-3-methoxypyrrolidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate (CID 87200329) is ethyl 4-[(2S)-3-diethoxyphosphoryl-2-[[4-[(3S)-3-methoxypyrrolidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[(2S)-3-diethoxyphosphoryl-2-[[4-[(3S)-3-methoxypyrrolidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[(2S)-3-diethoxyphosphoryl-2-[[4-[(3S)-3-methoxypyrrolidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)[C@@H](CP(=O)(OCC)OCC)NC(=O)c2cc(N3CC[C@H](OC)C3)cc(-c3ccccc3)n2)CC1.

What is the InChIKey of ethyl 4-[(2S)-3-diethoxyphosphoryl-2-[[4-[(3S)-3-methoxypyrrolidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate?

The InChIKey is OVJGBJSTVJAMMF-LBNVMWSVSA-N. The full InChI is InChI=1S/C31H44N5O8P/c1-5-42-31(39)35-17-15-34(16-18-35)30(38)28(22-45(40,43-6-2)44-7-3)33-29(37)27-20-24(36-14-13-25(21-36)41-4)19-26(32-27)23-11-9-8-10-12-23/h8-12,19-20,25,28H,5-7,13-18,21-22H2,1-4H3,(H,33,37)/t25-,28+/m0/s1.

What are the key properties of ethyl 4-[(2S)-3-diethoxyphosphoryl-2-[[4-[(3S)-3-methoxypyrrolidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate?

ethyl 4-[(2S)-3-diethoxyphosphoryl-2-[[4-[(3S)-3-methoxypyrrolidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate has a molecular weight of 645.69 g/mol, XLogP of 3.64, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(2S)-3-diethoxyphosphoryl-2-[[4-[(3S)-3-methoxypyrrolidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 87200329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).