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

C38H51FN6O6 — CID 118162464

IUPAC(2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-N-[(6-fluoro-2-pyridinyl)methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide
SMILESC=CCN(CC(=O)N[C@@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)N(Cc1cccc(F)n1)CC(OCC)OCC)NC(=O)NCc1ccccc1
InChIInChI=1S/C38H51FN6O6/c1-7-22-45(43-37(48)40-24-29-14-11-10-12-15-29)26-34(46)42-32(23-28-18-20-31(21-19-28)51-38(4,5)6)36(47)44(27-35(49-8-2)50-9-3)25-30-16-13-17-33(39)41-30/h7,10-21,32,35H,1,8-9,22-27H2,2-6H3,(H,42,46)(H2,40,43,48)/t32-/m0/s1
InChIKeyCNJMQAKHFJTVKN-YTTGMZPUSA-N
MW706.86 g/mol
LogP4.76
Rot. Bonds20

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

(2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-N-[(6-fluoro-2-pyridinyl)methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide (PubChem CID 118162464) has the molecular formula C38H51FN6O6 and a molecular weight of 706.86 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-[4-[(2-methylpropan-2-yl)oxy]phenyl]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-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide
PubChem CID118162464
Molecular FormulaC38H51FN6O6
Molecular Weight706.86 g/mol
Exact Mass706.39
IUPAC Name(2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-N-[(6-fluoro-2-pyridinyl)methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide
SMILESC=CCN(CC(=O)N[C@@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)N(Cc1cccc(F)n1)CC(OCC)OCC)NC(=O)NCc1ccccc1
InChIInChI=1S/C38H51FN6O6/c1-7-22-45(43-37(48)40-24-29-14-11-10-12-15-29)26-34(46)42-32(23-28-18-20-31(21-19-28)51-38(4,5)6)36(47)44(27-35(49-8-2)50-9-3)25-30-16-13-17-33(39)41-30/h7,10-21,32,35H,1,8-9,22-27H2,2-6H3,(H,42,46)(H2,40,43,48)/t32-/m0/s1
InChIKeyCNJMQAKHFJTVKN-YTTGMZPUSA-N
XLogP4.76
TPSA134.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500706.86
LogP ≤ 54.76
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-[4-[(2-methylpropan-2-yl)oxy]phenyl]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-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide (CID 118162464) is (2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-N-[(6-fluoro-2-pyridinyl)methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]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-[4-[(2-methylpropan-2-yl)oxy]phenyl]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-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide is C=CCN(CC(=O)N[C@@H](Cc1ccc(OC(C)(C)C)cc1)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-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide?
The InChIKey is CNJMQAKHFJTVKN-YTTGMZPUSA-N. The full InChI is InChI=1S/C38H51FN6O6/c1-7-22-45(43-37(48)40-24-29-14-11-10-12-15-29)26-34(46)42-32(23-28-18-20-31(21-19-28)51-38(4,5)6)36(47)44(27-35(49-8-2)50-9-3)25-30-16-13-17-33(39)41-30/h7,10-21,32,35H,1,8-9,22-27H2,2-6H3,(H,42,46)(H2,40,43,48)/t32-/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-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide?
(2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-N-[(6-fluoro-2-pyridinyl)methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide has a molecular weight of 706.86 g/mol, XLogP of 4.76, 20 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-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide is sourced from PubChem (CID 118162464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).