(1S)-4-[(Z)-amino-[1-[[(3S,6S)-6-methyl-1-propanoylpiperidin-3-yl]methyl]-3H-pyrrol-2-ylidene]methyl]-N-[(Z,3R)-5-amino-3-(trifluoromethyl)pent-4-enyl]-2-methylcyclohexa-2,4-diene-1-carboxamide

C29H42F3N5O2 — CID 90316438

IUPAC(1S)-4-[(Z)-amino-[1-[[(3S,6S)-6-methyl-1-propanoylpiperidin-3-yl]methyl]-3H-pyrrol-2-ylidene]methyl]-N-[(Z,3R)-5-amino-3-(trifluoromethyl)pent-4-enyl]-2-methylcyclohexa-2,4-diene-1-carboxamide
SMILESCCC(=O)N1C[C@H](CN2C=CC/C2=C(/N)C2=CC[C@H](C(=O)NCC[C@H](/C=C\N)C(F)(F)F)C(C)=C2)CC[C@@H]1C
InChIInChI=1S/C29H42F3N5O2/c1-4-26(38)37-18-21(8-7-20(37)3)17-36-15-5-6-25(36)27(34)22-9-10-24(19(2)16-22)28(39)35-14-12-23(11-13-33)29(30,31)32/h5,9,11,13,15-16,20-21,23-24H,4,6-8,10,12,14,17-18,33-34H2,1-3H3,(H,35,39)/b13-11-,27-25-/t20-,21-,23-,24-/m0/s1
InChIKeyGURJORDLZCVHQA-YNXJDEIWSA-N
MW549.68 g/mol
LogP4.46
Rot. Bonds9

About (1S)-4-[(Z)-amino-[1-[[(3S,6S)-6-methyl-1-propanoylpiperidin-3-yl]methyl]-3H-pyrrol-2-ylidene]methyl]-N-[(Z,3R)-5-amino-3-(trifluoromethyl)pent-4-enyl]-2-methylcyclohexa-2,4-diene-1-carboxamide

(1S)-4-[(Z)-amino-[1-[[(3S,6S)-6-methyl-1-propanoylpiperidin-3-yl]methyl]-3H-pyrrol-2-ylidene]methyl]-N-[(Z,3R)-5-amino-3-(trifluoromethyl)pent-4-enyl]-2-methylcyclohexa-2,4-diene-1-carboxamide (PubChem CID 90316438) has the molecular formula C29H42F3N5O2 and a molecular weight of 549.68 g/mol. Its IUPAC name is (1S)-4-[(Z)-amino-[1-[[(3S,6S)-6-methyl-1-propanoylpiperidin-3-yl]methyl]-3H-pyrrol-2-ylidene]methyl]-N-[(Z,3R)-5-amino-3-(trifluoromethyl)pent-4-enyl]-2-methylcyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

Compound Name(1S)-4-[(Z)-amino-[1-[[(3S,6S)-6-methyl-1-propanoylpiperidin-3-yl]methyl]-3H-pyrrol-2-ylidene]methyl]-N-[(Z,3R)-5-amino-3-(trifluoromethyl)pent-4-enyl]-2-methylcyclohexa-2,4-diene-1-carboxamide
PubChem CID90316438
Molecular FormulaC29H42F3N5O2
Molecular Weight549.68 g/mol
Exact Mass549.33
IUPAC Name(1S)-4-[(Z)-amino-[1-[[(3S,6S)-6-methyl-1-propanoylpiperidin-3-yl]methyl]-3H-pyrrol-2-ylidene]methyl]-N-[(Z,3R)-5-amino-3-(trifluoromethyl)pent-4-enyl]-2-methylcyclohexa-2,4-diene-1-carboxamide
SMILESCCC(=O)N1C[C@H](CN2C=CC/C2=C(/N)C2=CC[C@H](C(=O)NCC[C@H](/C=C\N)C(F)(F)F)C(C)=C2)CC[C@@H]1C
InChIInChI=1S/C29H42F3N5O2/c1-4-26(38)37-18-21(8-7-20(37)3)17-36-15-5-6-25(36)27(34)22-9-10-24(19(2)16-22)28(39)35-14-12-23(11-13-33)29(30,31)32/h5,9,11,13,15-16,20-21,23-24H,4,6-8,10,12,14,17-18,33-34H2,1-3H3,(H,35,39)/b13-11-,27-25-/t20-,21-,23-,24-/m0/s1
InChIKeyGURJORDLZCVHQA-YNXJDEIWSA-N
XLogP4.46
TPSA104.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.68
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1S)-4-[(Z)-amino-[1-[[(3S,6S)-6-methyl-1-propanoylpiperidin-3-yl]methyl]-3H-pyrrol-2-ylidene]methyl]-N-[(Z,3R)-5-amino-3-(trifluoromethyl)pent-4-enyl]-2-methylcyclohexa-2,4-diene-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-4-[(Z)-amino-[1-[[(3S,6S)-6-methyl-1-propanoylpiperidin-3-yl]methyl]-3H-pyrrol-2-ylidene]methyl]-N-[(Z,3R)-5-amino-3-(trifluoromethyl)pent-4-enyl]-2-methylcyclohexa-2,4-diene-1-carboxamide?
The IUPAC name of (1S)-4-[(Z)-amino-[1-[[(3S,6S)-6-methyl-1-propanoylpiperidin-3-yl]methyl]-3H-pyrrol-2-ylidene]methyl]-N-[(Z,3R)-5-amino-3-(trifluoromethyl)pent-4-enyl]-2-methylcyclohexa-2,4-diene-1-carboxamide (CID 90316438) is (1S)-4-[(Z)-amino-[1-[[(3S,6S)-6-methyl-1-propanoylpiperidin-3-yl]methyl]-3H-pyrrol-2-ylidene]methyl]-N-[(Z,3R)-5-amino-3-(trifluoromethyl)pent-4-enyl]-2-methylcyclohexa-2,4-diene-1-carboxamide.
What is the SMILES notation for (1S)-4-[(Z)-amino-[1-[[(3S,6S)-6-methyl-1-propanoylpiperidin-3-yl]methyl]-3H-pyrrol-2-ylidene]methyl]-N-[(Z,3R)-5-amino-3-(trifluoromethyl)pent-4-enyl]-2-methylcyclohexa-2,4-diene-1-carboxamide?
The canonical SMILES for (1S)-4-[(Z)-amino-[1-[[(3S,6S)-6-methyl-1-propanoylpiperidin-3-yl]methyl]-3H-pyrrol-2-ylidene]methyl]-N-[(Z,3R)-5-amino-3-(trifluoromethyl)pent-4-enyl]-2-methylcyclohexa-2,4-diene-1-carboxamide is CCC(=O)N1C[C@H](CN2C=CC/C2=C(/N)C2=CC[C@H](C(=O)NCC[C@H](/C=C\N)C(F)(F)F)C(C)=C2)CC[C@@H]1C.
What is the InChIKey of (1S)-4-[(Z)-amino-[1-[[(3S,6S)-6-methyl-1-propanoylpiperidin-3-yl]methyl]-3H-pyrrol-2-ylidene]methyl]-N-[(Z,3R)-5-amino-3-(trifluoromethyl)pent-4-enyl]-2-methylcyclohexa-2,4-diene-1-carboxamide?
The InChIKey is GURJORDLZCVHQA-YNXJDEIWSA-N. The full InChI is InChI=1S/C29H42F3N5O2/c1-4-26(38)37-18-21(8-7-20(37)3)17-36-15-5-6-25(36)27(34)22-9-10-24(19(2)16-22)28(39)35-14-12-23(11-13-33)29(30,31)32/h5,9,11,13,15-16,20-21,23-24H,4,6-8,10,12,14,17-18,33-34H2,1-3H3,(H,35,39)/b13-11-,27-25-/t20-,21-,23-,24-/m0/s1.
What are the key properties of (1S)-4-[(Z)-amino-[1-[[(3S,6S)-6-methyl-1-propanoylpiperidin-3-yl]methyl]-3H-pyrrol-2-ylidene]methyl]-N-[(Z,3R)-5-amino-3-(trifluoromethyl)pent-4-enyl]-2-methylcyclohexa-2,4-diene-1-carboxamide?
(1S)-4-[(Z)-amino-[1-[[(3S,6S)-6-methyl-1-propanoylpiperidin-3-yl]methyl]-3H-pyrrol-2-ylidene]methyl]-N-[(Z,3R)-5-amino-3-(trifluoromethyl)pent-4-enyl]-2-methylcyclohexa-2,4-diene-1-carboxamide has a molecular weight of 549.68 g/mol, XLogP of 4.46, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4-[(Z)-amino-[1-[[(3S,6S)-6-methyl-1-propanoylpiperidin-3-yl]methyl]-3H-pyrrol-2-ylidene]methyl]-N-[(Z,3R)-5-amino-3-(trifluoromethyl)pent-4-enyl]-2-methylcyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 90316438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).