(2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-N-[(6-fluoro-2-pyridinyl)methyl]-3-(2-methyl-4-phenylmethoxyphenyl)propanamide

C42H51FN6O6 — CID 134474765

IUPAC(2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-N-[(6-fluoro-2-pyridinyl)methyl]-3-(2-methyl-4-phenylmethoxyphenyl)propanamide
SMILESC=CCN(CC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1C)C(=O)N(Cc1cccc(F)n1)CC(OCC)OCC)NC(=O)NCc1ccccc1
InChIInChI=1S/C42H51FN6O6/c1-5-23-49(47-42(52)44-26-32-15-10-8-11-16-32)28-39(50)46-37(25-34-21-22-36(24-31(34)4)55-30-33-17-12-9-13-18-33)41(51)48(29-40(53-6-2)54-7-3)27-35-19-14-20-38(43)45-35/h5,8-22,24,37,40H,1,6-7,23,25-30H2,2-4H3,(H,46,50)(H2,44,47,52)/t37-/m0/s1
InChIKeyCCHSYIBGOXFNHR-QNGWXLTQSA-N
MW754.90 g/mol
LogP5.47
Rot. Bonds22

About (2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-N-[(6-fluoro-2-pyridinyl)methyl]-3-(2-methyl-4-phenylmethoxyphenyl)propanamide

(2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-N-[(6-fluoro-2-pyridinyl)methyl]-3-(2-methyl-4-phenylmethoxyphenyl)propanamide (PubChem CID 134474765) has the molecular formula C42H51FN6O6 and a molecular weight of 754.90 g/mol. Its IUPAC name is (2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-N-[(6-fluoro-2-pyridinyl)methyl]-3-(2-methyl-4-phenylmethoxyphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-N-[(6-fluoro-2-pyridinyl)methyl]-3-(2-methyl-4-phenylmethoxyphenyl)propanamide
PubChem CID134474765
Molecular FormulaC42H51FN6O6
Molecular Weight754.90 g/mol
Exact Mass754.39
IUPAC Name(2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-N-[(6-fluoro-2-pyridinyl)methyl]-3-(2-methyl-4-phenylmethoxyphenyl)propanamide
SMILESC=CCN(CC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1C)C(=O)N(Cc1cccc(F)n1)CC(OCC)OCC)NC(=O)NCc1ccccc1
InChIInChI=1S/C42H51FN6O6/c1-5-23-49(47-42(52)44-26-32-15-10-8-11-16-32)28-39(50)46-37(25-34-21-22-36(24-31(34)4)55-30-33-17-12-9-13-18-33)41(51)48(29-40(53-6-2)54-7-3)27-35-19-14-20-38(43)45-35/h5,8-22,24,37,40H,1,6-7,23,25-30H2,2-4H3,(H,46,50)(H2,44,47,52)/t37-/m0/s1
InChIKeyCCHSYIBGOXFNHR-QNGWXLTQSA-N
XLogP5.47
TPSA134.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.90
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-N-[(6-fluoro-2-pyridinyl)methyl]-3-(2-methyl-4-phenylmethoxyphenyl)propanamide?
The IUPAC name of (2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-N-[(6-fluoro-2-pyridinyl)methyl]-3-(2-methyl-4-phenylmethoxyphenyl)propanamide (CID 134474765) is (2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-N-[(6-fluoro-2-pyridinyl)methyl]-3-(2-methyl-4-phenylmethoxyphenyl)propanamide.
What is the SMILES notation for (2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-N-[(6-fluoro-2-pyridinyl)methyl]-3-(2-methyl-4-phenylmethoxyphenyl)propanamide?
The canonical SMILES for (2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-N-[(6-fluoro-2-pyridinyl)methyl]-3-(2-methyl-4-phenylmethoxyphenyl)propanamide is C=CCN(CC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1C)C(=O)N(Cc1cccc(F)n1)CC(OCC)OCC)NC(=O)NCc1ccccc1.
What is the InChIKey of (2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-N-[(6-fluoro-2-pyridinyl)methyl]-3-(2-methyl-4-phenylmethoxyphenyl)propanamide?
The InChIKey is CCHSYIBGOXFNHR-QNGWXLTQSA-N. The full InChI is InChI=1S/C42H51FN6O6/c1-5-23-49(47-42(52)44-26-32-15-10-8-11-16-32)28-39(50)46-37(25-34-21-22-36(24-31(34)4)55-30-33-17-12-9-13-18-33)41(51)48(29-40(53-6-2)54-7-3)27-35-19-14-20-38(43)45-35/h5,8-22,24,37,40H,1,6-7,23,25-30H2,2-4H3,(H,46,50)(H2,44,47,52)/t37-/m0/s1.
What are the key properties of (2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-N-[(6-fluoro-2-pyridinyl)methyl]-3-(2-methyl-4-phenylmethoxyphenyl)propanamide?
(2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-N-[(6-fluoro-2-pyridinyl)methyl]-3-(2-methyl-4-phenylmethoxyphenyl)propanamide has a molecular weight of 754.90 g/mol, XLogP of 5.47, 22 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-N-[(6-fluoro-2-pyridinyl)methyl]-3-(2-methyl-4-phenylmethoxyphenyl)propanamide is sourced from PubChem (CID 134474765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).