(2S)-2-[[(2S)-2-(carbamoylamino)-3-hydroxypropanoyl]-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-pyridin-3-ylpropanamide

C46H37F2N7O6 — CID 123738355

IUPAC(2S)-2-[[(2S)-2-(carbamoylamino)-3-hydroxypropanoyl]-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-pyridin-3-ylpropanamide
SMILESNC(=O)N[C@@H](CO)C(=O)N(c1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1)[C@@H](Cc1cccnc1)C(=O)Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C46H37F2N7O6/c47-32-13-21-36(22-14-32)60-34-17-9-30(10-18-34)38-5-1-7-42(51-38)54-44(57)41(26-29-4-3-25-50-27-29)55(45(58)40(28-56)53-46(49)59)43-8-2-6-39(52-43)31-11-19-35(20-12-31)61-37-23-15-33(48)16-24-37/h1-25,27,40-41,56H,26,28H2,(H3,49,53,59)(H,51,54,57)/t40-,41-/m0/s1
InChIKeyNMEMTZUKJPJUKH-YATWDLPUSA-N
MW821.84 g/mol
LogP7.68
Rot. Bonds15

About (2S)-2-[[(2S)-2-(carbamoylamino)-3-hydroxypropanoyl]-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-pyridin-3-ylpropanamide

(2S)-2-[[(2S)-2-(carbamoylamino)-3-hydroxypropanoyl]-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-pyridin-3-ylpropanamide (PubChem CID 123738355) has the molecular formula C46H37F2N7O6 and a molecular weight of 821.84 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(carbamoylamino)-3-hydroxypropanoyl]-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-pyridin-3-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-(carbamoylamino)-3-hydroxypropanoyl]-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-pyridin-3-ylpropanamide
PubChem CID123738355
Molecular FormulaC46H37F2N7O6
Molecular Weight821.84 g/mol
Exact Mass821.28
IUPAC Name(2S)-2-[[(2S)-2-(carbamoylamino)-3-hydroxypropanoyl]-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-pyridin-3-ylpropanamide
SMILESNC(=O)N[C@@H](CO)C(=O)N(c1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1)[C@@H](Cc1cccnc1)C(=O)Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C46H37F2N7O6/c47-32-13-21-36(22-14-32)60-34-17-9-30(10-18-34)38-5-1-7-42(51-38)54-44(57)41(26-29-4-3-25-50-27-29)55(45(58)40(28-56)53-46(49)59)43-8-2-6-39(52-43)31-11-19-35(20-12-31)61-37-23-15-33(48)16-24-37/h1-25,27,40-41,56H,26,28H2,(H3,49,53,59)(H,51,54,57)/t40-,41-/m0/s1
InChIKeyNMEMTZUKJPJUKH-YATWDLPUSA-N
XLogP7.68
TPSA181.89 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.84
LogP ≤ 57.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[(2S)-2-(carbamoylamino)-3-hydroxypropanoyl]-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-pyridin-3-ylpropanamide with MolForge

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Related Compounds

(2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-hydroxy-2-[(2-hydroxyacetyl)amino]propanamide
CID 57405559
N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-hydroxy-1-oxopropan-2-yl]pyridine-2-carboxamide
CID 57406788
N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-4-methyl-1-oxopentan-2-yl]pyridine-2-carboxamide
CID 57407347
2-(4-benzhydrylpiperazin-1-yl)-2-(1-benzofuran-2-yl)-N-[3-[(4-fluorophenyl)methyl-pyridin-2-ylamino]propyl]acetamide
CID 44535543
(2S)-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]-2-(3,3,3-triphenylpropanoylamino)propanoic acid
CID 137633155
(2S)-2-(3,3-diphenylpropanoylamino)-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoic acid
CID 137656155
3-(4-Phenoxyphenyl)-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]propanoic acid
CID 155518125
US9656959, Example 36
CID 57405057
US9656959, Example 45
CID 57405223
US9656959, Example 56
CID 57405556
US9656959, Example 57
CID 57405557
US9656959, Example 59
CID 57405558

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-(carbamoylamino)-3-hydroxypropanoyl]-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-pyridin-3-ylpropanamide?
The IUPAC name of (2S)-2-[[(2S)-2-(carbamoylamino)-3-hydroxypropanoyl]-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-pyridin-3-ylpropanamide (CID 123738355) is (2S)-2-[[(2S)-2-(carbamoylamino)-3-hydroxypropanoyl]-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-pyridin-3-ylpropanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-(carbamoylamino)-3-hydroxypropanoyl]-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-pyridin-3-ylpropanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-(carbamoylamino)-3-hydroxypropanoyl]-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-pyridin-3-ylpropanamide is NC(=O)N[C@@H](CO)C(=O)N(c1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1)[C@@H](Cc1cccnc1)C(=O)Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.
What is the InChIKey of (2S)-2-[[(2S)-2-(carbamoylamino)-3-hydroxypropanoyl]-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-pyridin-3-ylpropanamide?
The InChIKey is NMEMTZUKJPJUKH-YATWDLPUSA-N. The full InChI is InChI=1S/C46H37F2N7O6/c47-32-13-21-36(22-14-32)60-34-17-9-30(10-18-34)38-5-1-7-42(51-38)54-44(57)41(26-29-4-3-25-50-27-29)55(45(58)40(28-56)53-46(49)59)43-8-2-6-39(52-43)31-11-19-35(20-12-31)61-37-23-15-33(48)16-24-37/h1-25,27,40-41,56H,26,28H2,(H3,49,53,59)(H,51,54,57)/t40-,41-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-(carbamoylamino)-3-hydroxypropanoyl]-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-pyridin-3-ylpropanamide?
(2S)-2-[[(2S)-2-(carbamoylamino)-3-hydroxypropanoyl]-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-pyridin-3-ylpropanamide has a molecular weight of 821.84 g/mol, XLogP of 7.68, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-(carbamoylamino)-3-hydroxypropanoyl]-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-pyridin-3-ylpropanamide is sourced from PubChem (CID 123738355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).