(2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-[4-(2,6-difluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid

C30H45F2N5O8 — CID 70690432

IUPAC(2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-[4-(2,6-difluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid
SMILESCC(C)C(C[C@H](O)[C@@H](N)CN1CC(=O)N(c2c(F)cccc2F)CC1(C)C)C(=O)NCC(C)(C)C(N)=O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C26H41F2N5O4.C4H4O4/c1-15(2)16(23(36)31-13-25(3,4)24(30)37)10-20(34)19(29)11-32-12-21(35)33(14-26(32,5)6)22-17(27)8-7-9-18(22)28;5-3(6)1-2-4(7)8/h7-9,15-16,19-20,34H,10-14,29H2,1-6H3,(H2,30,37)(H,31,36);1-2H,(H,5,6)(H,7,8)/b;2-1+/t16?,19-,20-;/m0./s1
InChIKeyHYXGRDLDABFCSX-GKDHGMRHSA-N
MW641.71 g/mol
LogP1.08
Rot. Bonds13

About (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-[4-(2,6-difluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid

(2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-[4-(2,6-difluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid (PubChem CID 70690432) has the molecular formula C30H45F2N5O8 and a molecular weight of 641.71 g/mol. Its IUPAC name is (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-[4-(2,6-difluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name(2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-[4-(2,6-difluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid
PubChem CID70690432
Molecular FormulaC30H45F2N5O8
Molecular Weight641.71 g/mol
Exact Mass641.32
IUPAC Name(2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-[4-(2,6-difluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid
SMILESCC(C)C(C[C@H](O)[C@@H](N)CN1CC(=O)N(c2c(F)cccc2F)CC1(C)C)C(=O)NCC(C)(C)C(N)=O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C26H41F2N5O4.C4H4O4/c1-15(2)16(23(36)31-13-25(3,4)24(30)37)10-20(34)19(29)11-32-12-21(35)33(14-26(32,5)6)22-17(27)8-7-9-18(22)28;5-3(6)1-2-4(7)8/h7-9,15-16,19-20,34H,10-14,29H2,1-6H3,(H2,30,37)(H,31,36);1-2H,(H,5,6)(H,7,8)/b;2-1+/t16?,19-,20-;/m0./s1
InChIKeyHYXGRDLDABFCSX-GKDHGMRHSA-N
XLogP1.08
TPSA216.59 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.71
LogP ≤ 51.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-[4-(2,6-difluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid?
The IUPAC name of (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-[4-(2,6-difluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid (CID 70690432) is (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-[4-(2,6-difluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid.
What is the SMILES notation for (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-[4-(2,6-difluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid?
The canonical SMILES for (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-[4-(2,6-difluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid is CC(C)C(C[C@H](O)[C@@H](N)CN1CC(=O)N(c2c(F)cccc2F)CC1(C)C)C(=O)NCC(C)(C)C(N)=O.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-[4-(2,6-difluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid?
The InChIKey is HYXGRDLDABFCSX-GKDHGMRHSA-N. The full InChI is InChI=1S/C26H41F2N5O4.C4H4O4/c1-15(2)16(23(36)31-13-25(3,4)24(30)37)10-20(34)19(29)11-32-12-21(35)33(14-26(32,5)6)22-17(27)8-7-9-18(22)28;5-3(6)1-2-4(7)8/h7-9,15-16,19-20,34H,10-14,29H2,1-6H3,(H2,30,37)(H,31,36);1-2H,(H,5,6)(H,7,8)/b;2-1+/t16?,19-,20-;/m0./s1.
What are the key properties of (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-[4-(2,6-difluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid?
(2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-[4-(2,6-difluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid has a molecular weight of 641.71 g/mol, XLogP of 1.08, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-[4-(2,6-difluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid is sourced from PubChem (CID 70690432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).