MXVPHLRXEICGJQ-CTNGQTDRSA-N

Name: MXVPHLRXEICGJQ-CTNGQTDRSA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₇H₃₅F₂N₅O₆ — CID 154618444

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC(2R)-3-[4-[[(2S)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpyrazole-3-carbonyl)amino]acetyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

SMILESCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)O)cc1)C1CCC(F)(F)CC1

InChIInChI=1S/C27H35F2N5O6/c1-26(2,3)40-25(39)32-19(24(37)38)15-16-5-7-18(8-6-16)31-23(36)21(17-9-12-27(28,29)13-10-17)33-22(35)20-11-14-30-34(20)4/h5-8,11,14,17,19,21H,9-10,12-13,15H2,1-4H3,(H,31,36)(H,32,39)(H,33,35)(H,37,38)/t19-,21+/m1/s1

InChIKeyMXVPHLRXEICGJQ-CTNGQTDRSA-N

MW563.60 g/mol

LogP3.50

Rot. Bonds9

About MXVPHLRXEICGJQ-CTNGQTDRSA-N

MXVPHLRXEICGJQ-CTNGQTDRSA-N (PubChem CID 154618444) has the molecular formula C₂₇H₃₅F₂N₅O₆ and a molecular weight of 563.60 g/mol. Its IUPAC name is (2R)-3-[4-[[(2S)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpyrazole-3-carbonyl)amino]acetyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name	MXVPHLRXEICGJQ-CTNGQTDRSA-N
PubChem CID	154618444
Molecular Formula	C₂₇H₃₅F₂N₅O₆
Molecular Weight	563.60 g/mol
Exact Mass	563.26
IUPAC Name	(2R)-3-[4-[[(2S)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpyrazole-3-carbonyl)amino]acetyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILES	Cn1nccc1C(=O)N[C@H](C(=O)Nc1ccc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)O)cc1)C1CCC(F)(F)CC1
InChI	InChI=1S/C27H35F2N5O6/c1-26(2,3)40-25(39)32-19(24(37)38)15-16-5-7-18(8-6-16)31-23(36)21(17-9-12-27(28,29)13-10-17)33-22(35)20-11-14-30-34(20)4/h5-8,11,14,17,19,21H,9-10,12-13,15H2,1-4H3,(H,31,36)(H,32,39)(H,33,35)(H,37,38)/t19-,21+/m1/s1
InChIKey	MXVPHLRXEICGJQ-CTNGQTDRSA-N
XLogP	3.50
TPSA	151.65 Å²
H-Bond Donors	4
H-Bond Acceptors	7
Rotatable Bonds	9
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.60
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of MXVPHLRXEICGJQ-CTNGQTDRSA-N?

The IUPAC name of MXVPHLRXEICGJQ-CTNGQTDRSA-N (CID 154618444) is (2R)-3-[4-[[(2S)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpyrazole-3-carbonyl)amino]acetyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

What is the SMILES notation for MXVPHLRXEICGJQ-CTNGQTDRSA-N?

The canonical SMILES for MXVPHLRXEICGJQ-CTNGQTDRSA-N is Cn1nccc1C(=O)N[C@H](C(=O)Nc1ccc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)O)cc1)C1CCC(F)(F)CC1.

What is the InChIKey of MXVPHLRXEICGJQ-CTNGQTDRSA-N?

The InChIKey is MXVPHLRXEICGJQ-CTNGQTDRSA-N. The full InChI is InChI=1S/C27H35F2N5O6/c1-26(2,3)40-25(39)32-19(24(37)38)15-16-5-7-18(8-6-16)31-23(36)21(17-9-12-27(28,29)13-10-17)33-22(35)20-11-14-30-34(20)4/h5-8,11,14,17,19,21H,9-10,12-13,15H2,1-4H3,(H,31,36)(H,32,39)(H,33,35)(H,37,38)/t19-,21+/m1/s1.

What are the key properties of MXVPHLRXEICGJQ-CTNGQTDRSA-N?

MXVPHLRXEICGJQ-CTNGQTDRSA-N has a molecular weight of 563.60 g/mol, XLogP of 3.50, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for MXVPHLRXEICGJQ-CTNGQTDRSA-N is sourced from PubChem (CID 154618444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 154618444 — identifiers, structure, computed properties (public domain)

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